5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-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

C45H39F5N10O2S — CID 162530532

IUPAC5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-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
SMILESNC(=O)c1cc(-c2cc3sc(N4CCN(c5ccc(-c6ncc[nH]6)cc5)CC4)nc3nc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C2CC2CC3)ccc1F
InChIInChI=1S/C45H39F5N10O2S/c46-27-15-23(16-28(47)20-27)17-35(54-37(61)22-60-40-30(39(57-60)41(49)50)7-3-26-18-32(26)40)38-31(25-4-8-34(48)33(19-25)42(51)62)21-36-44(55-38)56-45(63-36)59-13-11-58(12-14-59)29-5-1-24(2-6-29)43-52-9-10-53-43/h1-2,4-6,8-10,15-16,19-21,26,32,35,41H,3,7,11-14,17-18,22H2,(H2,51,62)(H,52,53)(H,54,61)/t26?,32?,35-/m0/s1
InChIKeyGJGAYPSHGBQJFP-ORNNJQRISA-N
MW878.93 g/mol
LogP7.88
Rot. Bonds12

About 5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-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)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-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 162530532) has the molecular formula C45H39F5N10O2S and a molecular weight of 878.93 g/mol. Its IUPAC name is 5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-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)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-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 CID162530532
Molecular FormulaC45H39F5N10O2S
Molecular Weight878.93 g/mol
Exact Mass878.29
IUPAC Name5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-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
SMILESNC(=O)c1cc(-c2cc3sc(N4CCN(c5ccc(-c6ncc[nH]6)cc5)CC4)nc3nc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C2CC2CC3)ccc1F
InChIInChI=1S/C45H39F5N10O2S/c46-27-15-23(16-28(47)20-27)17-35(54-37(61)22-60-40-30(39(57-60)41(49)50)7-3-26-18-32(26)40)38-31(25-4-8-34(48)33(19-25)42(51)62)21-36-44(55-38)56-45(63-36)59-13-11-58(12-14-59)29-5-1-24(2-6-29)43-52-9-10-53-43/h1-2,4-6,8-10,15-16,19-21,26,32,35,41H,3,7,11-14,17-18,22H2,(H2,51,62)(H,52,53)(H,54,61)/t26?,32?,35-/m0/s1
InChIKeyGJGAYPSHGBQJFP-ORNNJQRISA-N
XLogP7.88
TPSA150.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.93
LogP ≤ 57.88
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)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-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)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-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)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-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 162530532) is 5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-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)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-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)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-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 NC(=O)c1cc(-c2cc3sc(N4CCN(c5ccc(-c6ncc[nH]6)cc5)CC4)nc3nc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C2CC2CC3)ccc1F.
What is the InChIKey of 5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-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 GJGAYPSHGBQJFP-ORNNJQRISA-N. The full InChI is InChI=1S/C45H39F5N10O2S/c46-27-15-23(16-28(47)20-27)17-35(54-37(61)22-60-40-30(39(57-60)41(49)50)7-3-26-18-32(26)40)38-31(25-4-8-34(48)33(19-25)42(51)62)21-36-44(55-38)56-45(63-36)59-13-11-58(12-14-59)29-5-1-24(2-6-29)43-52-9-10-53-43/h1-2,4-6,8-10,15-16,19-21,26,32,35,41H,3,7,11-14,17-18,22H2,(H2,51,62)(H,52,53)(H,54,61)/t26?,32?,35-/m0/s1.
What are the key properties of 5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-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)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-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 878.93 g/mol, XLogP of 7.88, 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)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-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 162530532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).