Cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-(3-methoxy-2-oxopropyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-[2-(1-methylcyclopropyl)-2-oxoethyl]cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-[2-oxo-3-(3H-pyrrol-5-yl)propyl]cyclohexane-1-carboxamide
C112H129Cl4F4N17O9 — CID 157057984
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACcis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-(3-methoxy-2-oxopropyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-[2-(1-methylcyclopropyl)-2-oxoethyl]cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-[2-oxo-3-(3H-pyrrol-5-yl)propyl]cyclohexane-1-carboxamide
SMILESCC(=O)C[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cc(F)c4nn(C)c(C(C)C)c4c3)c(Cl)cn2)C1.CC(C)c1c2cc(-c3cc(NC(=O)[C@H]4CCC[C@@H](CC(=O)C5(C)CC5)C4)ncc3Cl)cc(F)c2nn1C.CC(C)c1c2cc(-c3cc(NC(=O)[C@H]4CCC[C@@H](CC(=O)CC5=CCC=N5)C4)ncc3Cl)cc(F)c2nn1C.COCC(=O)C[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cc(F)c4nn(C)c(C(C)C)c4c3)c(Cl)cn2)C1
InChIInChI=1S/C30H33ClFN5O2.C29H34ClFN4O2.C27H32ClFN4O3.C26H30ClFN4O2/c1-17(2)29-24-12-20(13-26(32)28(24)36-37(29)3)23-15-27(34-16-25(23)31)35-30(39)19-7-4-6-18(10-19)11-22(38)14-21-8-5-9-33-21;1-16(2)27-21-12-19(13-23(31)26(21)34-35(27)4)20-14-25(32-15-22(20)30)33-28(37)18-7-5-6-17(10-18)11-24(36)29(3)8-9-29;1-15(2)26-21-10-18(11-23(29)25(21)32-33(26)3)20-12-24(30-13-22(20)28)31-27(35)17-7-5-6-16(8-17)9-19(34)14-36-4;1-14(2)25-20-10-18(11-22(28)24(20)31-32(25)4)19-12-23(29-13-21(19)27)30-26(34)17-7-5-6-16(9-17)8-15(3)33/h8-9,12-13,15-19H,4-7,10-11,14H2,1-3H3,(H,34,35,39);12-18H,5-11H2,1-4H3,(H,32,33,37);10-13,15-17H,5-9,14H2,1-4H3,(H,30,31,35);10-14,16-17H,5-9H2,1-4H3,(H,29,30,34)/t18-,19+;17-,18+;16-,17+;16-,17-/m1110/s1
InChIKeyAAZGDCJYTVIUSH-PKKHIEEOSA-N
MW2075.18 g/mol
LogP26.24
Rot. Bonds29
About Cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-(3-methoxy-2-oxopropyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-[2-(1-methylcyclopropyl)-2-oxoethyl]cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-[2-oxo-3-(3H-pyrrol-5-yl)propyl]cyclohexane-1-carboxamide
Cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-(3-methoxy-2-oxopropyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-[2-(1-methylcyclopropyl)-2-oxoethyl]cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-[2-oxo-3-(3H-pyrrol-5-yl)propyl]cyclohexane-1-carboxamide (PubChem CID 157057984) has the molecular formula C112H129Cl4F4N17O9 and a molecular weight of 2075.18 g/mol. Its IUPAC name is cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-(3-methoxy-2-oxopropyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-[2-(1-methylcyclopropyl)-2-oxoethyl]cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-[2-oxo-3-(3H-pyrrol-5-yl)propyl]cyclohexane-1-carboxamide.
Molecular Properties
| Compound Name | Cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-(3-methoxy-2-oxopropyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-[2-(1-methylcyclopropyl)-2-oxoethyl]cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-[2-oxo-3-(3H-pyrrol-5-yl)propyl]cyclohexane-1-carboxamide |
|---|---|
| PubChem CID | 157057984 |
| Molecular Formula | C112H129Cl4F4N17O9 |
| Molecular Weight | 2075.18 g/mol |
| Exact Mass | 2071.88 |
| IUPAC Name | cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-(3-methoxy-2-oxopropyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-[2-(1-methylcyclopropyl)-2-oxoethyl]cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-[2-oxo-3-(3H-pyrrol-5-yl)propyl]cyclohexane-1-carboxamide |
| SMILES | CC(=O)C[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cc(F)c4nn(C)c(C(C)C)c4c3)c(Cl)cn2)C1.CC(C)c1c2cc(-c3cc(NC(=O)[C@H]4CCC[C@@H](CC(=O)C5(C)CC5)C4)ncc3Cl)cc(F)c2nn1C.CC(C)c1c2cc(-c3cc(NC(=O)[C@H]4CCC[C@@H](CC(=O)CC5=CCC=N5)C4)ncc3Cl)cc(F)c2nn1C.COCC(=O)C[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cc(F)c4nn(C)c(C(C)C)c4c3)c(Cl)cn2)C1 |
| InChI | InChI=1S/C30H33ClFN5O2.C29H34ClFN4O2.C27H32ClFN4O3.C26H30ClFN4O2/c1-17(2)29-24-12-20(13-26(32)28(24)36-37(29)3)23-15-27(34-16-25(23)31)35-30(39)19-7-4-6-18(10-19)11-22(38)14-21-8-5-9-33-21;1-16(2)27-21-12-19(13-23(31)26(21)34-35(27)4)20-14-25(32-15-22(20)30)33-28(37)18-7-5-6-17(10-18)11-24(36)29(3)8-9-29;1-15(2)26-21-10-18(11-23(29)25(21)32-33(26)3)20-12-24(30-13-22(20)28)31-27(35)17-7-5-6-16(8-17)9-19(34)14-36-4;1-14(2)25-20-10-18(11-22(28)24(20)31-32(25)4)19-12-23(29-13-21(19)27)30-26(34)17-7-5-6-16(9-17)8-15(3)33/h8-9,12-13,15-19H,4-7,10-11,14H2,1-3H3,(H,34,35,39);12-18H,5-11H2,1-4H3,(H,32,33,37);10-13,15-17H,5-9,14H2,1-4H3,(H,30,31,35);10-14,16-17H,5-9H2,1-4H3,(H,29,30,34)/t18-,19+;17-,18+;16-,17+;16-,17-/m1110/s1 |
| InChIKey | AAZGDCJYTVIUSH-PKKHIEEOSA-N |
| XLogP | 26.24 |
| TPSA | 329.11 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 29 |
| Heavy Atoms | 146 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2075.18 |
| LogP ≤ 5 | 26.24 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 22 |
Frequently Asked Questions
What is the IUPAC name of Cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-(3-methoxy-2-oxopropyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-[2-(1-methylcyclopropyl)-2-oxoethyl]cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-[2-oxo-3-(3H-pyrrol-5-yl)propyl]cyclohexane-1-carboxamide?
The IUPAC name of Cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-(3-methoxy-2-oxopropyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-[2-(1-methylcyclopropyl)-2-oxoethyl]cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-[2-oxo-3-(3H-pyrrol-5-yl)propyl]cyclohexane-1-carboxamide (CID 157057984) is cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-(3-methoxy-2-oxopropyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-[2-(1-methylcyclopropyl)-2-oxoethyl]cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-[2-oxo-3-(3H-pyrrol-5-yl)propyl]cyclohexane-1-carboxamide.
What is the SMILES notation for Cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-(3-methoxy-2-oxopropyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-[2-(1-methylcyclopropyl)-2-oxoethyl]cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-[2-oxo-3-(3H-pyrrol-5-yl)propyl]cyclohexane-1-carboxamide?
The canonical SMILES for Cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-(3-methoxy-2-oxopropyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-[2-(1-methylcyclopropyl)-2-oxoethyl]cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-[2-oxo-3-(3H-pyrrol-5-yl)propyl]cyclohexane-1-carboxamide is CC(=O)C[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cc(F)c4nn(C)c(C(C)C)c4c3)c(Cl)cn2)C1.CC(C)c1c2cc(-c3cc(NC(=O)[C@H]4CCC[C@@H](CC(=O)C5(C)CC5)C4)ncc3Cl)cc(F)c2nn1C.CC(C)c1c2cc(-c3cc(NC(=O)[C@H]4CCC[C@@H](CC(=O)CC5=CCC=N5)C4)ncc3Cl)cc(F)c2nn1C.COCC(=O)C[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cc(F)c4nn(C)c(C(C)C)c4c3)c(Cl)cn2)C1.
What is the InChIKey of Cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-(3-methoxy-2-oxopropyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-[2-(1-methylcyclopropyl)-2-oxoethyl]cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-[2-oxo-3-(3H-pyrrol-5-yl)propyl]cyclohexane-1-carboxamide?
The InChIKey is AAZGDCJYTVIUSH-PKKHIEEOSA-N. The full InChI is InChI=1S/C30H33ClFN5O2.C29H34ClFN4O2.C27H32ClFN4O3.C26H30ClFN4O2/c1-17(2)29-24-12-20(13-26(32)28(24)36-37(29)3)23-15-27(34-16-25(23)31)35-30(39)19-7-4-6-18(10-19)11-22(38)14-21-8-5-9-33-21;1-16(2)27-21-12-19(13-23(31)26(21)34-35(27)4)20-14-25(32-15-22(20)30)33-28(37)18-7-5-6-17(10-18)11-24(36)29(3)8-9-29;1-15(2)26-21-10-18(11-23(29)25(21)32-33(26)3)20-12-24(30-13-22(20)28)31-27(35)17-7-5-6-16(8-17)9-19(34)14-36-4;1-14(2)25-20-10-18(11-22(28)24(20)31-32(25)4)19-12-23(29-13-21(19)27)30-26(34)17-7-5-6-16(9-17)8-15(3)33/h8-9,12-13,15-19H,4-7,10-11,14H2,1-3H3,(H,34,35,39);12-18H,5-11H2,1-4H3,(H,32,33,37);10-13,15-17H,5-9,14H2,1-4H3,(H,30,31,35);10-14,16-17H,5-9H2,1-4H3,(H,29,30,34)/t18-,19+;17-,18+;16-,17+;16-,17-/m1110/s1.
What are the key properties of Cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-(3-methoxy-2-oxopropyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-[2-(1-methylcyclopropyl)-2-oxoethyl]cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-[2-oxo-3-(3H-pyrrol-5-yl)propyl]cyclohexane-1-carboxamide?
Cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-(3-methoxy-2-oxopropyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-[2-(1-methylcyclopropyl)-2-oxoethyl]cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-[2-oxo-3-(3H-pyrrol-5-yl)propyl]cyclohexane-1-carboxamide has a molecular weight of 2075.18 g/mol, XLogP of 26.24, 29 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for Cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-(3-methoxy-2-oxopropyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-[2-(1-methylcyclopropyl)-2-oxoethyl]cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-[2-oxo-3-(3H-pyrrol-5-yl)propyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 157057984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157057984 — identifiers, structure, computed properties (public domain)
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