5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-7-methyl-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide

C45H41F5N10O2S — CID 162530603

IUPAC5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-7-methyl-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide
SMILESCC1CCCc2c(C(F)F)nn(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3nc4nc(N5CCN(c6ccc(-c7ncc[nH]7)cc6)CC5)sc4cc3-c3ccc(F)c(C(N)=O)c3)c21
InChIInChI=1S/C45H41F5N10O2S/c1-24-3-2-4-31-39(41(49)50)57-60(40(24)31)23-37(61)54-35(19-25-17-28(46)21-29(47)18-25)38-32(27-7-10-34(48)33(20-27)42(51)62)22-36-44(55-38)56-45(63-36)59-15-13-58(14-16-59)30-8-5-26(6-9-30)43-52-11-12-53-43/h5-12,17-18,20-22,24,35,41H,2-4,13-16,19,23H2,1H3,(H2,51,62)(H,52,53)(H,54,61)/t24?,35-/m0/s1
InChIKeyBTOVGCFIKYMEOF-KMXYMDJGSA-N
MW880.95 g/mol
LogP8.27
Rot. Bonds12

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

5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-7-methyl-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide (PubChem CID 162530603) has the molecular formula C45H41F5N10O2S and a molecular weight of 880.95 g/mol. Its IUPAC name is 5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-7-methyl-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-7-methyl-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide
PubChem CID162530603
Molecular FormulaC45H41F5N10O2S
Molecular Weight880.95 g/mol
Exact Mass880.31
IUPAC Name5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-7-methyl-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide
SMILESCC1CCCc2c(C(F)F)nn(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3nc4nc(N5CCN(c6ccc(-c7ncc[nH]7)cc6)CC5)sc4cc3-c3ccc(F)c(C(N)=O)c3)c21
InChIInChI=1S/C45H41F5N10O2S/c1-24-3-2-4-31-39(41(49)50)57-60(40(24)31)23-37(61)54-35(19-25-17-28(46)21-29(47)18-25)38-32(27-7-10-34(48)33(20-27)42(51)62)22-36-44(55-38)56-45(63-36)59-15-13-58(14-16-59)30-8-5-26(6-9-30)43-52-11-12-53-43/h5-12,17-18,20-22,24,35,41H,2-4,13-16,19,23H2,1H3,(H2,51,62)(H,52,53)(H,54,61)/t24?,35-/m0/s1
InChIKeyBTOVGCFIKYMEOF-KMXYMDJGSA-N
XLogP8.27
TPSA150.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.95
LogP ≤ 58.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Analyze 5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-7-methyl-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-[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)-7-methyl-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide?
The IUPAC name of 5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-7-methyl-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide (CID 162530603) is 5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-7-methyl-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide.
What is the SMILES notation for 5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-7-methyl-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide?
The canonical SMILES for 5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-7-methyl-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide is CC1CCCc2c(C(F)F)nn(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3nc4nc(N5CCN(c6ccc(-c7ncc[nH]7)cc6)CC5)sc4cc3-c3ccc(F)c(C(N)=O)c3)c21.
What is the InChIKey of 5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-7-methyl-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide?
The InChIKey is BTOVGCFIKYMEOF-KMXYMDJGSA-N. The full InChI is InChI=1S/C45H41F5N10O2S/c1-24-3-2-4-31-39(41(49)50)57-60(40(24)31)23-37(61)54-35(19-25-17-28(46)21-29(47)18-25)38-32(27-7-10-34(48)33(20-27)42(51)62)22-36-44(55-38)56-45(63-36)59-15-13-58(14-16-59)30-8-5-26(6-9-30)43-52-11-12-53-43/h5-12,17-18,20-22,24,35,41H,2-4,13-16,19,23H2,1H3,(H2,51,62)(H,52,53)(H,54,61)/t24?,35-/m0/s1.
What are the key properties of 5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-7-methyl-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide?
5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-7-methyl-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide has a molecular weight of 880.95 g/mol, XLogP of 8.27, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-7-methyl-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide is sourced from PubChem (CID 162530603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).