N-[1-[6-[3-(cyclopropylsulfanylamino)-1-methylindazol-7-yl]-2-[(2-hydroxy-2-methylpropyl)amino]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-6,6-difluoro-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide

C38H37F6N9O2S2 — CID 166911378

About N-[1-[6-[3-(cyclopropylsulfanylamino)-1-methylindazol-7-yl]-2-[(2-hydroxy-2-methylpropyl)amino]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-6,6-difluoro-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide

N-[1-[6-[3-(cyclopropylsulfanylamino)-1-methylindazol-7-yl]-2-[(2-hydroxy-2-methylpropyl)amino]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-6,6-difluoro-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide (PubChem CID 166911378) has the molecular formula C38H37F6N9O2S2 and a molecular weight of 829.90 g/mol. Its IUPAC name is N-[1-[6-[3-(cyclopropylsulfanylamino)-1-methylindazol-7-yl]-2-[(2-hydroxy-2-methylpropyl)amino]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-6,6-difluoro-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[6-[3-(cyclopropylsulfanylamino)-1-methylindazol-7-yl]-2-[(2-hydroxy-2-methylpropyl)amino]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-6,6-difluoro-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
• PubChem CID: 166911378
• Molecular Formula: C38H37F6N9O2S2
• Molecular Weight: 829.90 g/mol
• Exact Mass: 829.24
• IUPAC Name: N-[1-[6-[3-(cyclopropylsulfanylamino)-1-methylindazol-7-yl]-2-[(2-hydroxy-2-methylpropyl)amino]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-6,6-difluoro-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
• SMILES: Cn1nc(NSC2CC2)c2cccc(-c3cc4sc(NCC(C)(C)O)nc4nc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)CC4)c21
• InChI: InChI=1S/C38H37F6N9O2S2/c1-37(2,55)17-45-36-48-35-27(56-36)15-25(22-5-4-6-24-31(22)52(3)50-34(24)51-57-21-7-8-21)29(47-35)26(13-18-11-19(39)14-20(40)12-18)46-28(54)16-53-32-23(9-10-38(32,43)44)30(49-53)33(41)42/h4-6,11-12,14-15,21,26,33,55H,7-10,13,16-17H2,1-3H3,(H,46,54)(H,50,51)(H,45,47,48)
• InChIKey: CSMCLEIPKLWXPY-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 134.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.90
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[6-[3-(cyclopropylsulfanylamino)-1-methylindazol-7-yl]-2-[(2-hydroxy-2-methylpropyl)amino]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-6,6-difluoro-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?

The IUPAC name of N-[1-[6-[3-(cyclopropylsulfanylamino)-1-methylindazol-7-yl]-2-[(2-hydroxy-2-methylpropyl)amino]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-6,6-difluoro-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide (CID 166911378) is N-[1-[6-[3-(cyclopropylsulfanylamino)-1-methylindazol-7-yl]-2-[(2-hydroxy-2-methylpropyl)amino]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-6,6-difluoro-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide.

What is the SMILES notation for N-[1-[6-[3-(cyclopropylsulfanylamino)-1-methylindazol-7-yl]-2-[(2-hydroxy-2-methylpropyl)amino]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-6,6-difluoro-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?

The canonical SMILES for N-[1-[6-[3-(cyclopropylsulfanylamino)-1-methylindazol-7-yl]-2-[(2-hydroxy-2-methylpropyl)amino]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-6,6-difluoro-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide is Cn1nc(NSC2CC2)c2cccc(-c3cc4sc(NCC(C)(C)O)nc4nc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)CC4)c21.

What is the InChIKey of N-[1-[6-[3-(cyclopropylsulfanylamino)-1-methylindazol-7-yl]-2-[(2-hydroxy-2-methylpropyl)amino]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-6,6-difluoro-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?

The InChIKey is CSMCLEIPKLWXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37F6N9O2S2/c1-37(2,55)17-45-36-48-35-27(56-36)15-25(22-5-4-6-24-31(22)52(3)50-34(24)51-57-21-7-8-21)29(47-35)26(13-18-11-19(39)14-20(40)12-18)46-28(54)16-53-32-23(9-10-38(32,43)44)30(49-53)33(41)42/h4-6,11-12,14-15,21,26,33,55H,7-10,13,16-17H2,1-3H3,(H,46,54)(H,50,51)(H,45,47,48).

What are the key properties of N-[1-[6-[3-(cyclopropylsulfanylamino)-1-methylindazol-7-yl]-2-[(2-hydroxy-2-methylpropyl)amino]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-6,6-difluoro-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?

N-[1-[6-[3-(cyclopropylsulfanylamino)-1-methylindazol-7-yl]-2-[(2-hydroxy-2-methylpropyl)amino]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-6,6-difluoro-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide has a molecular weight of 829.90 g/mol, XLogP of 8.20, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[6-[3-(cyclopropylsulfanylamino)-1-methylindazol-7-yl]-2-[(2-hydroxy-2-methylpropyl)amino]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-6,6-difluoro-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide is sourced from PubChem (CID 166911378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).