5-[5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]acetyl]amino]ethyl]-2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide

C45H38F6N10O2S — CID 168800509

IUPAC5-[5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]acetyl]amino]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)F)c3c2C2CC2CC3)ccc1F
InChIInChI=1S/C45H38F6N10O2S/c46-27-15-23(16-28(47)20-27)17-35(55-37(62)22-61-39-30(7-3-26-18-32(26)39)40(58-61)45(49,50)51)38-31(25-4-8-34(48)33(19-25)41(52)63)21-36-43(56-38)57-44(64-36)60-13-11-59(12-14-60)29-5-1-24(2-6-29)42-53-9-10-54-42/h1-2,4-6,8-10,15-16,19-21,26,32,35H,3,7,11-14,17-18,22H2,(H2,52,63)(H,53,54)(H,55,62)/t26?,32?,35-/m0/s1
InChIKeySOZQETMALKDWMP-ORNNJQRISA-N
MW896.92 g/mol
LogP7.96
Rot. Bonds11

About 5-[5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]acetyl]amino]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)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]acetyl]amino]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 168800509) has the molecular formula C45H38F6N10O2S and a molecular weight of 896.92 g/mol. Its IUPAC name is 5-[5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]acetyl]amino]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)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]acetyl]amino]ethyl]-2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide
PubChem CID168800509
Molecular FormulaC45H38F6N10O2S
Molecular Weight896.92 g/mol
Exact Mass896.28
IUPAC Name5-[5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]acetyl]amino]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)F)c3c2C2CC2CC3)ccc1F
InChIInChI=1S/C45H38F6N10O2S/c46-27-15-23(16-28(47)20-27)17-35(55-37(62)22-61-39-30(7-3-26-18-32(26)39)40(58-61)45(49,50)51)38-31(25-4-8-34(48)33(19-25)41(52)63)21-36-43(56-38)57-44(64-36)60-13-11-59(12-14-60)29-5-1-24(2-6-29)42-53-9-10-54-42/h1-2,4-6,8-10,15-16,19-21,26,32,35H,3,7,11-14,17-18,22H2,(H2,52,63)(H,53,54)(H,55,62)/t26?,32?,35-/m0/s1
InChIKeySOZQETMALKDWMP-ORNNJQRISA-N
XLogP7.96
TPSA150.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.92
LogP ≤ 57.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]acetyl]amino]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)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]acetyl]amino]ethyl]-2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide (CID 168800509) is 5-[5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]acetyl]amino]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)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]acetyl]amino]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)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]acetyl]amino]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)F)c3c2C2CC2CC3)ccc1F.
What is the InChIKey of 5-[5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]acetyl]amino]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 SOZQETMALKDWMP-ORNNJQRISA-N. The full InChI is InChI=1S/C45H38F6N10O2S/c46-27-15-23(16-28(47)20-27)17-35(55-37(62)22-61-39-30(7-3-26-18-32(26)39)40(58-61)45(49,50)51)38-31(25-4-8-34(48)33(19-25)41(52)63)21-36-43(56-38)57-44(64-36)60-13-11-59(12-14-60)29-5-1-24(2-6-29)42-53-9-10-54-42/h1-2,4-6,8-10,15-16,19-21,26,32,35H,3,7,11-14,17-18,22H2,(H2,52,63)(H,53,54)(H,55,62)/t26?,32?,35-/m0/s1.
What are the key properties of 5-[5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]acetyl]amino]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)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]acetyl]amino]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 896.92 g/mol, XLogP of 7.96, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]acetyl]amino]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 168800509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).