N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-methoxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)pyrazol-1-yl]acetamide

C32H27ClF4N8O5S — CID 155924369

IUPACN-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-methoxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)pyrazol-1-yl]acetamide
SMILESCOc1ccc2c(=O)n(-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(C)c34)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3ccc(C(F)F)n3)nc2c1
InChIInChI=1S/C32H27ClF4N8O5S/c1-43-28-25(7-6-21(33)27(28)30(41-43)42-51(3,48)49)45-31(39-23-14-19(50-2)4-5-20(23)32(45)47)24(12-16-10-17(34)13-18(35)11-16)38-26(46)15-44-9-8-22(40-44)29(36)37/h4-11,13-14,24,29H,12,15H2,1-3H3,(H,38,46)(H,41,42)/t24-/m0/s1
InChIKeyPHQKOOCDLAHZRS-DEOSSOPVSA-N
MW747.13 g/mol
LogP4.82
Rot. Bonds11

About N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-methoxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)pyrazol-1-yl]acetamide

N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-methoxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 155924369) has the molecular formula C32H27ClF4N8O5S and a molecular weight of 747.13 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-methoxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-methoxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)pyrazol-1-yl]acetamide
PubChem CID155924369
Molecular FormulaC32H27ClF4N8O5S
Molecular Weight747.13 g/mol
Exact Mass746.14
IUPAC NameN-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-methoxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)pyrazol-1-yl]acetamide
SMILESCOc1ccc2c(=O)n(-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(C)c34)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3ccc(C(F)F)n3)nc2c1
InChIInChI=1S/C32H27ClF4N8O5S/c1-43-28-25(7-6-21(33)27(28)30(41-43)42-51(3,48)49)45-31(39-23-14-19(50-2)4-5-20(23)32(45)47)24(12-16-10-17(34)13-18(35)11-16)38-26(46)15-44-9-8-22(40-44)29(36)37/h4-11,13-14,24,29H,12,15H2,1-3H3,(H,38,46)(H,41,42)/t24-/m0/s1
InChIKeyPHQKOOCDLAHZRS-DEOSSOPVSA-N
XLogP4.82
TPSA155.03 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.13
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-methoxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)pyrazol-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-methoxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-methoxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)pyrazol-1-yl]acetamide (CID 155924369) is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-methoxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-methoxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-methoxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)pyrazol-1-yl]acetamide is COc1ccc2c(=O)n(-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(C)c34)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3ccc(C(F)F)n3)nc2c1.
What is the InChIKey of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-methoxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is PHQKOOCDLAHZRS-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H27ClF4N8O5S/c1-43-28-25(7-6-21(33)27(28)30(41-43)42-51(3,48)49)45-31(39-23-14-19(50-2)4-5-20(23)32(45)47)24(12-16-10-17(34)13-18(35)11-16)38-26(46)15-44-9-8-22(40-44)29(36)37/h4-11,13-14,24,29H,12,15H2,1-3H3,(H,38,46)(H,41,42)/t24-/m0/s1.
What are the key properties of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-methoxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)pyrazol-1-yl]acetamide?
N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-methoxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 747.13 g/mol, XLogP of 4.82, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-methoxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 155924369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).