2-cyano-N-[(1R,3S)-3-[2-[[4-[7-fluoro-2-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)indazol-5-yl]-5-methyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]acetamide
C28H30F4N6O3 — CID 156650747
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-cyano-N-[(1R,3S)-3-[2-[[4-[7-fluoro-2-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)indazol-5-yl]-5-methyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]acetamide
SMILESCc1cnc(NC(=O)C[C@H]2CCC[C@@H](NC(=O)CC#N)C2)cc1-c1cc(F)c2nn(C)c(C(C)(O)C(F)(F)F)c2c1
InChIInChI=1S/C28H30F4N6O3/c1-15-14-34-22(36-24(40)10-16-5-4-6-18(9-16)35-23(39)7-8-33)13-19(15)17-11-20-25(21(29)12-17)37-38(3)26(20)27(2,41)28(30,31)32/h11-14,16,18,41H,4-7,9-10H2,1-3H3,(H,35,39)(H,34,36,40)/t16-,18+,27?/m0/s1
InChIKeyZRJBYBDBRLLOMC-XSIATHLXSA-N
MW574.58 g/mol
LogP4.77
Rot. Bonds7
About 2-cyano-N-[(1R,3S)-3-[2-[[4-[7-fluoro-2-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)indazol-5-yl]-5-methyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]acetamide
2-cyano-N-[(1R,3S)-3-[2-[[4-[7-fluoro-2-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)indazol-5-yl]-5-methyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]acetamide (PubChem CID 156650747) has the molecular formula C28H30F4N6O3 and a molecular weight of 574.58 g/mol. Its IUPAC name is 2-cyano-N-[(1R,3S)-3-[2-[[4-[7-fluoro-2-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)indazol-5-yl]-5-methyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]acetamide.
Molecular Properties
| Compound Name | 2-cyano-N-[(1R,3S)-3-[2-[[4-[7-fluoro-2-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)indazol-5-yl]-5-methyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]acetamide |
|---|---|
| PubChem CID | 156650747 |
| Molecular Formula | C28H30F4N6O3 |
| Molecular Weight | 574.58 g/mol |
| Exact Mass | 574.23 |
| IUPAC Name | 2-cyano-N-[(1R,3S)-3-[2-[[4-[7-fluoro-2-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)indazol-5-yl]-5-methyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]acetamide |
| SMILES | Cc1cnc(NC(=O)C[C@H]2CCC[C@@H](NC(=O)CC#N)C2)cc1-c1cc(F)c2nn(C)c(C(C)(O)C(F)(F)F)c2c1 |
| InChI | InChI=1S/C28H30F4N6O3/c1-15-14-34-22(36-24(40)10-16-5-4-6-18(9-16)35-23(39)7-8-33)13-19(15)17-11-20-25(21(29)12-17)37-38(3)26(20)27(2,41)28(30,31)32/h11-14,16,18,41H,4-7,9-10H2,1-3H3,(H,35,39)(H,34,36,40)/t16-,18+,27?/m0/s1 |
| InChIKey | ZRJBYBDBRLLOMC-XSIATHLXSA-N |
| XLogP | 4.77 |
| TPSA | 132.93 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 7 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 41 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 574.58 |
| LogP ≤ 5 | 4.77 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Frequently Asked Questions
What is the IUPAC name of 2-cyano-N-[(1R,3S)-3-[2-[[4-[7-fluoro-2-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)indazol-5-yl]-5-methyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]acetamide?
The IUPAC name of 2-cyano-N-[(1R,3S)-3-[2-[[4-[7-fluoro-2-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)indazol-5-yl]-5-methyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]acetamide (CID 156650747) is 2-cyano-N-[(1R,3S)-3-[2-[[4-[7-fluoro-2-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)indazol-5-yl]-5-methyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]acetamide.
What is the SMILES notation for 2-cyano-N-[(1R,3S)-3-[2-[[4-[7-fluoro-2-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)indazol-5-yl]-5-methyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]acetamide?
The canonical SMILES for 2-cyano-N-[(1R,3S)-3-[2-[[4-[7-fluoro-2-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)indazol-5-yl]-5-methyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]acetamide is Cc1cnc(NC(=O)C[C@H]2CCC[C@@H](NC(=O)CC#N)C2)cc1-c1cc(F)c2nn(C)c(C(C)(O)C(F)(F)F)c2c1.
What is the InChIKey of 2-cyano-N-[(1R,3S)-3-[2-[[4-[7-fluoro-2-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)indazol-5-yl]-5-methyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]acetamide?
The InChIKey is ZRJBYBDBRLLOMC-XSIATHLXSA-N. The full InChI is InChI=1S/C28H30F4N6O3/c1-15-14-34-22(36-24(40)10-16-5-4-6-18(9-16)35-23(39)7-8-33)13-19(15)17-11-20-25(21(29)12-17)37-38(3)26(20)27(2,41)28(30,31)32/h11-14,16,18,41H,4-7,9-10H2,1-3H3,(H,35,39)(H,34,36,40)/t16-,18+,27?/m0/s1.
What are the key properties of 2-cyano-N-[(1R,3S)-3-[2-[[4-[7-fluoro-2-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)indazol-5-yl]-5-methyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]acetamide?
2-cyano-N-[(1R,3S)-3-[2-[[4-[7-fluoro-2-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)indazol-5-yl]-5-methyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]acetamide has a molecular weight of 574.58 g/mol, XLogP of 4.77, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(1R,3S)-3-[2-[[4-[7-fluoro-2-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)indazol-5-yl]-5-methyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]acetamide is sourced from PubChem (CID 156650747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 156650747 — identifiers, structure, computed properties (public domain)
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