N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-[4-[2-(1-cyanocyclohexyl)ethylamino]piperidin-1-yl]-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C31H33ClF2N8O2S — CID 126707810

About N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-[4-[2-(1-cyanocyclohexyl)ethylamino]piperidin-1-yl]-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-[4-[2-(1-cyanocyclohexyl)ethylamino]piperidin-1-yl]-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 126707810) has the molecular formula C31H33ClF2N8O2S and a molecular weight of 655.18 g/mol. Its IUPAC name is N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-[4-[2-(1-cyanocyclohexyl)ethylamino]piperidin-1-yl]-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-[4-[2-(1-cyanocyclohexyl)ethylamino]piperidin-1-yl]-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 126707810
• Molecular Formula: C31H33ClF2N8O2S
• Molecular Weight: 655.18 g/mol
• Exact Mass: 654.21
• IUPAC Name: N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-[4-[2-(1-cyanocyclohexyl)ethylamino]piperidin-1-yl]-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: N#CC1(CCNC2CCN(c3nc(-c4cc(Cl)ccc4OC(F)F)c(NC(=O)c4cnn5cccnc45)s3)CC2)CCCCC1
• InChI: InChI=1S/C31H33ClF2N8O2S/c32-20-5-6-24(44-29(33)34)22(17-20)25-28(40-27(43)23-18-38-42-14-4-12-37-26(23)42)45-30(39-25)41-15-7-21(8-16-41)36-13-11-31(19-35)9-2-1-3-10-31/h4-6,12,14,17-18,21,29,36H,1-3,7-11,13,15-16H2,(H,40,43)
• InChIKey: HVCOHNMGQSZRFH-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 120.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.18
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-[4-[2-(1-cyanocyclohexyl)ethylamino]piperidin-1-yl]-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-[4-[2-(1-cyanocyclohexyl)ethylamino]piperidin-1-yl]-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 126707810) is N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-[4-[2-(1-cyanocyclohexyl)ethylamino]piperidin-1-yl]-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-[4-[2-(1-cyanocyclohexyl)ethylamino]piperidin-1-yl]-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-[4-[2-(1-cyanocyclohexyl)ethylamino]piperidin-1-yl]-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is N#CC1(CCNC2CCN(c3nc(-c4cc(Cl)ccc4OC(F)F)c(NC(=O)c4cnn5cccnc45)s3)CC2)CCCCC1.

What is the InChIKey of N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-[4-[2-(1-cyanocyclohexyl)ethylamino]piperidin-1-yl]-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is HVCOHNMGQSZRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClF2N8O2S/c32-20-5-6-24(44-29(33)34)22(17-20)25-28(40-27(43)23-18-38-42-14-4-12-37-26(23)42)45-30(39-25)41-15-7-21(8-16-41)36-13-11-31(19-35)9-2-1-3-10-31/h4-6,12,14,17-18,21,29,36H,1-3,7-11,13,15-16H2,(H,40,43).

What are the key properties of N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-[4-[2-(1-cyanocyclohexyl)ethylamino]piperidin-1-yl]-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-[4-[2-(1-cyanocyclohexyl)ethylamino]piperidin-1-yl]-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 655.18 g/mol, XLogP of 6.78, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-[4-[2-(1-cyanocyclohexyl)ethylamino]piperidin-1-yl]-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 126707810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).