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

C27H32ClFN4O3 — CID 157057986

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
SMILESCOCC(=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/C27H32ClFN4O3/c1-15(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/h10-13,15-17H,5-9,14H2,1-4H3,(H,30,31,35)/t16-,17+/m1/s1
InChIKeyPFEIRYLIWOBFBI-SJORKVTESA-N
MW515.03 g/mol
LogP5.90
Rot. Bonds8

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-(3-methoxy-2-oxopropyl)cyclohexane-1-carboxamide (PubChem CID 157057986) has the molecular formula C27H32ClFN4O3 and a molecular weight of 515.03 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.

Molecular Properties

Compound Namecis-(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
PubChem CID157057986
Molecular FormulaC27H32ClFN4O3
Molecular Weight515.03 g/mol
Exact Mass514.21
IUPAC Namecis-(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
SMILESCOCC(=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/C27H32ClFN4O3/c1-15(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/h10-13,15-17H,5-9,14H2,1-4H3,(H,30,31,35)/t16-,17+/m1/s1
InChIKeyPFEIRYLIWOBFBI-SJORKVTESA-N
XLogP5.90
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.03
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

US11673893, Example 10
CID 156136472
US11673893, Example 12
CID 156136486
US11673893, Example 53
CID 156136487
US11673893, Example 4
CID 156136497
US11673893, Example 6
CID 156136513
US11673893, Example 2
CID 156136523
US11673893, Example 7
CID 156136543
US11673893, Example 65
CID 156136556
US11673893, Example 9
CID 156136558
US11673893, Example 74
CID 156136570
US11673893, Example 11
CID 156136576
US11673893, Example 8
CID 156136585

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?
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 (CID 157057986) 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.
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?
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 is 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?
The InChIKey is PFEIRYLIWOBFBI-SJORKVTESA-N. The full InChI is InChI=1S/C27H32ClFN4O3/c1-15(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/h10-13,15-17H,5-9,14H2,1-4H3,(H,30,31,35)/t16-,17+/m1/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-(3-methoxy-2-oxopropyl)cyclohexane-1-carboxamide has a molecular weight of 515.03 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 157057986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).