cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-3-(2-hydroxypropan-2-yl)-2-methylindazol-5-yl]-2-pyridinyl]-3-(3-cyano-2-oxopropyl)cyclohexane-1-carboxamide

C27H29ClFN5O3 — CID 157229510

IUPACcis-(1S,3R)-N-[5-chloro-4-[7-fluoro-3-(2-hydroxypropan-2-yl)-2-methylindazol-5-yl]-2-pyridinyl]-3-(3-cyano-2-oxopropyl)cyclohexane-1-carboxamide
SMILESCn1nc2c(F)cc(-c3cc(NC(=O)[C@H]4CCC[C@@H](CC(=O)CC#N)C4)ncc3Cl)cc2c1C(C)(C)O
InChIInChI=1S/C27H29ClFN5O3/c1-27(2,37)25-20-11-17(12-22(29)24(20)33-34(25)3)19-13-23(31-14-21(19)28)32-26(36)16-6-4-5-15(9-16)10-18(35)7-8-30/h11-16,37H,4-7,9-10H2,1-3H3,(H,31,32,36)/t15-,16+/m1/s1
InChIKeyATYBGQLJYQLBGC-CVEARBPZSA-N
MW526.01 g/mol
LogP5.27
Rot. Bonds7

About cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-3-(2-hydroxypropan-2-yl)-2-methylindazol-5-yl]-2-pyridinyl]-3-(3-cyano-2-oxopropyl)cyclohexane-1-carboxamide

cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-3-(2-hydroxypropan-2-yl)-2-methylindazol-5-yl]-2-pyridinyl]-3-(3-cyano-2-oxopropyl)cyclohexane-1-carboxamide (PubChem CID 157229510) has the molecular formula C27H29ClFN5O3 and a molecular weight of 526.01 g/mol. Its IUPAC name is cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-3-(2-hydroxypropan-2-yl)-2-methylindazol-5-yl]-2-pyridinyl]-3-(3-cyano-2-oxopropyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3R)-N-[5-chloro-4-[7-fluoro-3-(2-hydroxypropan-2-yl)-2-methylindazol-5-yl]-2-pyridinyl]-3-(3-cyano-2-oxopropyl)cyclohexane-1-carboxamide
PubChem CID157229510
Molecular FormulaC27H29ClFN5O3
Molecular Weight526.01 g/mol
Exact Mass525.19
IUPAC Namecis-(1S,3R)-N-[5-chloro-4-[7-fluoro-3-(2-hydroxypropan-2-yl)-2-methylindazol-5-yl]-2-pyridinyl]-3-(3-cyano-2-oxopropyl)cyclohexane-1-carboxamide
SMILESCn1nc2c(F)cc(-c3cc(NC(=O)[C@H]4CCC[C@@H](CC(=O)CC#N)C4)ncc3Cl)cc2c1C(C)(C)O
InChIInChI=1S/C27H29ClFN5O3/c1-27(2,37)25-20-11-17(12-22(29)24(20)33-34(25)3)19-13-23(31-14-21(19)28)32-26(36)16-6-4-5-15(9-16)10-18(35)7-8-30/h11-16,37H,4-7,9-10H2,1-3H3,(H,31,32,36)/t15-,16+/m1/s1
InChIKeyATYBGQLJYQLBGC-CVEARBPZSA-N
XLogP5.27
TPSA120.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.01
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-3-(2-hydroxypropan-2-yl)-2-methylindazol-5-yl]-2-pyridinyl]-3-(3-cyano-2-oxopropyl)cyclohexane-1-carboxamide with MolForge

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Related Compounds

US11673893, Example 10
CID 156136472
US11673893, Example 76-1
CID 156136481
US11673893, Example 12
CID 156136486
US11673893, Example 53
CID 156136487
US11673893, Example 2
CID 156136523
US11673893, Example 65
CID 156136556
US11673893, Example 9
CID 156136558
US11673893, Example 74
CID 156136570
US11673893, Example 11
CID 156136576
US11673893, Example 86
CID 156146439
[4-[5-[3-chloro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
CID 139296416
US11673893, Example 54
CID 156136465

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-3-(2-hydroxypropan-2-yl)-2-methylindazol-5-yl]-2-pyridinyl]-3-(3-cyano-2-oxopropyl)cyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-3-(2-hydroxypropan-2-yl)-2-methylindazol-5-yl]-2-pyridinyl]-3-(3-cyano-2-oxopropyl)cyclohexane-1-carboxamide (CID 157229510) is cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-3-(2-hydroxypropan-2-yl)-2-methylindazol-5-yl]-2-pyridinyl]-3-(3-cyano-2-oxopropyl)cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-3-(2-hydroxypropan-2-yl)-2-methylindazol-5-yl]-2-pyridinyl]-3-(3-cyano-2-oxopropyl)cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-3-(2-hydroxypropan-2-yl)-2-methylindazol-5-yl]-2-pyridinyl]-3-(3-cyano-2-oxopropyl)cyclohexane-1-carboxamide is Cn1nc2c(F)cc(-c3cc(NC(=O)[C@H]4CCC[C@@H](CC(=O)CC#N)C4)ncc3Cl)cc2c1C(C)(C)O.
What is the InChIKey of cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-3-(2-hydroxypropan-2-yl)-2-methylindazol-5-yl]-2-pyridinyl]-3-(3-cyano-2-oxopropyl)cyclohexane-1-carboxamide?
The InChIKey is ATYBGQLJYQLBGC-CVEARBPZSA-N. The full InChI is InChI=1S/C27H29ClFN5O3/c1-27(2,37)25-20-11-17(12-22(29)24(20)33-34(25)3)19-13-23(31-14-21(19)28)32-26(36)16-6-4-5-15(9-16)10-18(35)7-8-30/h11-16,37H,4-7,9-10H2,1-3H3,(H,31,32,36)/t15-,16+/m1/s1.
What are the key properties of cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-3-(2-hydroxypropan-2-yl)-2-methylindazol-5-yl]-2-pyridinyl]-3-(3-cyano-2-oxopropyl)cyclohexane-1-carboxamide?
cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-3-(2-hydroxypropan-2-yl)-2-methylindazol-5-yl]-2-pyridinyl]-3-(3-cyano-2-oxopropyl)cyclohexane-1-carboxamide has a molecular weight of 526.01 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-3-(2-hydroxypropan-2-yl)-2-methylindazol-5-yl]-2-pyridinyl]-3-(3-cyano-2-oxopropyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 157229510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).