N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1-tritylimidazol-4-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide

C47H38F2N8O3S2 — CID 167528467

IUPACN-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1-tritylimidazol-4-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1nc2nc(-c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)sc2cc1-c1cccc2c(NS(C)(=O)=O)nn(C)c12
InChIInChI=1S/C47H38F2N8O3S2/c1-29(58)51-39(24-30-22-34(48)25-35(49)23-30)42-38(36-20-13-21-37-43(36)56(2)54-44(37)55-62(3,59)60)26-41-45(52-42)53-46(61-41)40-27-57(28-50-40)47(31-14-7-4-8-15-31,32-16-9-5-10-17-32)33-18-11-6-12-19-33/h4-23,25-28,39H,24H2,1-3H3,(H,51,58)(H,54,55)/t39-/m0/s1
InChIKeyDZJDLOWTXGNRKR-KDXMTYKHSA-N
MW865.00 g/mol
LogP9.02
Rot. Bonds12

About N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1-tritylimidazol-4-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide

N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1-tritylimidazol-4-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide (PubChem CID 167528467) has the molecular formula C47H38F2N8O3S2 and a molecular weight of 865.00 g/mol. Its IUPAC name is N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1-tritylimidazol-4-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1-tritylimidazol-4-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide
PubChem CID167528467
Molecular FormulaC47H38F2N8O3S2
Molecular Weight865.00 g/mol
Exact Mass864.25
IUPAC NameN-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1-tritylimidazol-4-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1nc2nc(-c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)sc2cc1-c1cccc2c(NS(C)(=O)=O)nn(C)c12
InChIInChI=1S/C47H38F2N8O3S2/c1-29(58)51-39(24-30-22-34(48)25-35(49)23-30)42-38(36-20-13-21-37-43(36)56(2)54-44(37)55-62(3,59)60)26-41-45(52-42)53-46(61-41)40-27-57(28-50-40)47(31-14-7-4-8-15-31,32-16-9-5-10-17-32)33-18-11-6-12-19-33/h4-23,25-28,39H,24H2,1-3H3,(H,51,58)(H,54,55)/t39-/m0/s1
InChIKeyDZJDLOWTXGNRKR-KDXMTYKHSA-N
XLogP9.02
TPSA136.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.00
LogP ≤ 59.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1-tritylimidazol-4-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide?
The IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1-tritylimidazol-4-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide (CID 167528467) is N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1-tritylimidazol-4-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1-tritylimidazol-4-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1-tritylimidazol-4-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1nc2nc(-c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)sc2cc1-c1cccc2c(NS(C)(=O)=O)nn(C)c12.
What is the InChIKey of N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1-tritylimidazol-4-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide?
The InChIKey is DZJDLOWTXGNRKR-KDXMTYKHSA-N. The full InChI is InChI=1S/C47H38F2N8O3S2/c1-29(58)51-39(24-30-22-34(48)25-35(49)23-30)42-38(36-20-13-21-37-43(36)56(2)54-44(37)55-62(3,59)60)26-41-45(52-42)53-46(61-41)40-27-57(28-50-40)47(31-14-7-4-8-15-31,32-16-9-5-10-17-32)33-18-11-6-12-19-33/h4-23,25-28,39H,24H2,1-3H3,(H,51,58)(H,54,55)/t39-/m0/s1.
What are the key properties of N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1-tritylimidazol-4-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide?
N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1-tritylimidazol-4-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide has a molecular weight of 865.00 g/mol, XLogP of 9.02, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1-tritylimidazol-4-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide is sourced from PubChem (CID 167528467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).