cis-(1S,3R)-N-[5-chloro-4-(2,7-dimethyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]cyclohexane-1-carboxamide

C29H33ClN6O2S — CID 168729926

About cis-(1S,3R)-N-[5-chloro-4-(2,7-dimethyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]cyclohexane-1-carboxamide

cis-(1S,3R)-N-[5-chloro-4-(2,7-dimethyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]cyclohexane-1-carboxamide (PubChem CID 168729926) has the molecular formula C29H33ClN6O2S and a molecular weight of 565.14 g/mol. Its IUPAC name is cis-(1S,3R)-N-[5-chloro-4-(2,7-dimethyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1S,3R)-N-[5-chloro-4-(2,7-dimethyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]cyclohexane-1-carboxamide
• PubChem CID: 168729926
• Molecular Formula: C29H33ClN6O2S
• Molecular Weight: 565.14 g/mol
• Exact Mass: 564.21
• IUPAC Name: cis-(1S,3R)-N-[5-chloro-4-(2,7-dimethyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]cyclohexane-1-carboxamide
• SMILES: Cc1cc(-c2cc(NC(=O)[C@H]3CCC[C@@H](NC(=O)Cc4cscn4)C3)ncc2Cl)cc2c(C(C)C)n(C)nc12
• InChI: InChI=1S/C29H33ClN6O2S/c1-16(2)28-23-10-19(8-17(3)27(23)35-36(28)4)22-12-25(31-13-24(22)30)34-29(38)18-6-5-7-20(9-18)33-26(37)11-21-14-39-15-32-21/h8,10,12-16,18,20H,5-7,9,11H2,1-4H3,(H,33,37)(H,31,34,38)/t18-,20+/m0/s1
• InChIKey: GBLJGQITVFEFDO-AZUAARDMSA-N
• XLogP: 6.03
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.14
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-N-[5-chloro-4-(2,7-dimethyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]cyclohexane-1-carboxamide?

The IUPAC name of cis-(1S,3R)-N-[5-chloro-4-(2,7-dimethyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]cyclohexane-1-carboxamide (CID 168729926) is cis-(1S,3R)-N-[5-chloro-4-(2,7-dimethyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]cyclohexane-1-carboxamide.

What is the SMILES notation for cis-(1S,3R)-N-[5-chloro-4-(2,7-dimethyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]cyclohexane-1-carboxamide?

The canonical SMILES for cis-(1S,3R)-N-[5-chloro-4-(2,7-dimethyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]cyclohexane-1-carboxamide is Cc1cc(-c2cc(NC(=O)[C@H]3CCC[C@@H](NC(=O)Cc4cscn4)C3)ncc2Cl)cc2c(C(C)C)n(C)nc12.

What is the InChIKey of cis-(1S,3R)-N-[5-chloro-4-(2,7-dimethyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]cyclohexane-1-carboxamide?

The InChIKey is GBLJGQITVFEFDO-AZUAARDMSA-N. The full InChI is InChI=1S/C29H33ClN6O2S/c1-16(2)28-23-10-19(8-17(3)27(23)35-36(28)4)22-12-25(31-13-24(22)30)34-29(38)18-6-5-7-20(9-18)33-26(37)11-21-14-39-15-32-21/h8,10,12-16,18,20H,5-7,9,11H2,1-4H3,(H,33,37)(H,31,34,38)/t18-,20+/m0/s1.

What are the key properties of cis-(1S,3R)-N-[5-chloro-4-(2,7-dimethyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]cyclohexane-1-carboxamide?

cis-(1S,3R)-N-[5-chloro-4-(2,7-dimethyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]cyclohexane-1-carboxamide has a molecular weight of 565.14 g/mol, XLogP of 6.03, 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-(2,7-dimethyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 168729926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).