5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[2-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]ethynyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide

C46H34F9N9O2S — CID 162530225

IUPAC5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[2-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]ethynyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cc3sc(C#Cc4ccc(-c5cnc(C6CCCN6)[nH]5)cc4)nc3nc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)ccc1F
InChIInChI=1S/C46H34F9N9O2S/c47-26-14-23(15-27(48)18-26)16-32(59-35(65)21-64-40-37(39(63-64)41(50)51)45(52,53)11-12-46(40,54)55)38-28(25-8-9-30(49)29(17-25)42(56)66)19-34-44(62-38)61-36(67-34)10-5-22-3-6-24(7-4-22)33-20-58-43(60-33)31-2-1-13-57-31/h3-4,6-9,14-15,17-20,31-32,41,57H,1-2,11-13,16,21H2,(H2,56,66)(H,58,60)(H,59,65)/t31?,32-/m0/s1
InChIKeyFXYRRRFUHRRTJO-JYUUXGOASA-N
MW947.89 g/mol
LogP9.30
Rot. Bonds11

About 5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[2-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]ethynyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide

5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[2-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]ethynyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide (PubChem CID 162530225) has the molecular formula C46H34F9N9O2S and a molecular weight of 947.89 g/mol. Its IUPAC name is 5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[2-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]ethynyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[2-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]ethynyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide
PubChem CID162530225
Molecular FormulaC46H34F9N9O2S
Molecular Weight947.89 g/mol
Exact Mass947.24
IUPAC Name5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[2-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]ethynyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cc3sc(C#Cc4ccc(-c5cnc(C6CCCN6)[nH]5)cc4)nc3nc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)ccc1F
InChIInChI=1S/C46H34F9N9O2S/c47-26-14-23(15-27(48)18-26)16-32(59-35(65)21-64-40-37(39(63-64)41(50)51)45(52,53)11-12-46(40,54)55)38-28(25-8-9-30(49)29(17-25)42(56)66)19-34-44(62-38)61-36(67-34)10-5-22-3-6-24(7-4-22)33-20-58-43(60-33)31-2-1-13-57-31/h3-4,6-9,14-15,17-20,31-32,41,57H,1-2,11-13,16,21H2,(H2,56,66)(H,58,60)(H,59,65)/t31?,32-/m0/s1
InChIKeyFXYRRRFUHRRTJO-JYUUXGOASA-N
XLogP9.30
TPSA156.50 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.89
LogP ≤ 59.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[2-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]ethynyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[2-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]ethynyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide?
The IUPAC name of 5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[2-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]ethynyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide (CID 162530225) is 5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[2-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]ethynyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide.
What is the SMILES notation for 5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[2-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]ethynyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide?
The canonical SMILES for 5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[2-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]ethynyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide is NC(=O)c1cc(-c2cc3sc(C#Cc4ccc(-c5cnc(C6CCCN6)[nH]5)cc4)nc3nc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)ccc1F.
What is the InChIKey of 5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[2-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]ethynyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide?
The InChIKey is FXYRRRFUHRRTJO-JYUUXGOASA-N. The full InChI is InChI=1S/C46H34F9N9O2S/c47-26-14-23(15-27(48)18-26)16-32(59-35(65)21-64-40-37(39(63-64)41(50)51)45(52,53)11-12-46(40,54)55)38-28(25-8-9-30(49)29(17-25)42(56)66)19-34-44(62-38)61-36(67-34)10-5-22-3-6-24(7-4-22)33-20-58-43(60-33)31-2-1-13-57-31/h3-4,6-9,14-15,17-20,31-32,41,57H,1-2,11-13,16,21H2,(H2,56,66)(H,58,60)(H,59,65)/t31?,32-/m0/s1.
What are the key properties of 5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[2-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]ethynyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide?
5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[2-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]ethynyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide has a molecular weight of 947.89 g/mol, XLogP of 9.30, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[2-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]ethynyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide is sourced from PubChem (CID 162530225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).