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-cyclobutylpyrazol-1-yl)acetamide

C35H33ClF2N8O5S — CID 149175041

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-cyclobutylpyrazol-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(C4CCC4)n3)nc2c1
InChIInChI=1S/C35H33ClF2N8O5S/c1-44-32-29(10-9-25(36)31(32)33(42-44)43-52(3,49)50)46-34(40-27-17-23(51-2)7-8-24(27)35(46)48)28(15-19-13-21(37)16-22(38)14-19)39-30(47)18-45-12-11-26(41-45)20-5-4-6-20/h7-14,16-17,20,28H,4-6,15,18H2,1-3H3,(H,39,47)(H,42,43)/t28-/m0/s1
InChIKeyWZUXFGUTGZDIRO-NDEPHWFRSA-N
MW751.22 g/mol
LogP5.15
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-cyclobutylpyrazol-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-cyclobutylpyrazol-1-yl)acetamide (PubChem CID 149175041) has the molecular formula C35H33ClF2N8O5S and a molecular weight of 751.22 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-cyclobutylpyrazol-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-cyclobutylpyrazol-1-yl)acetamide
PubChem CID149175041
Molecular FormulaC35H33ClF2N8O5S
Molecular Weight751.22 g/mol
Exact Mass750.20
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-cyclobutylpyrazol-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(C4CCC4)n3)nc2c1
InChIInChI=1S/C35H33ClF2N8O5S/c1-44-32-29(10-9-25(36)31(32)33(42-44)43-52(3,49)50)46-34(40-27-17-23(51-2)7-8-24(27)35(46)48)28(15-19-13-21(37)16-22(38)14-19)39-30(47)18-45-12-11-26(41-45)20-5-4-6-20/h7-14,16-17,20,28H,4-6,15,18H2,1-3H3,(H,39,47)(H,42,43)/t28-/m0/s1
InChIKeyWZUXFGUTGZDIRO-NDEPHWFRSA-N
XLogP5.15
TPSA155.03 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500751.22
LogP ≤ 55.15
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-cyclobutylpyrazol-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-cyclobutylpyrazol-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-cyclobutylpyrazol-1-yl)acetamide (CID 149175041) 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-cyclobutylpyrazol-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-cyclobutylpyrazol-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-cyclobutylpyrazol-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(C4CCC4)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-cyclobutylpyrazol-1-yl)acetamide?
The InChIKey is WZUXFGUTGZDIRO-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H33ClF2N8O5S/c1-44-32-29(10-9-25(36)31(32)33(42-44)43-52(3,49)50)46-34(40-27-17-23(51-2)7-8-24(27)35(46)48)28(15-19-13-21(37)16-22(38)14-19)39-30(47)18-45-12-11-26(41-45)20-5-4-6-20/h7-14,16-17,20,28H,4-6,15,18H2,1-3H3,(H,39,47)(H,42,43)/t28-/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-cyclobutylpyrazol-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-cyclobutylpyrazol-1-yl)acetamide has a molecular weight of 751.22 g/mol, XLogP of 5.15, 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-cyclobutylpyrazol-1-yl)acetamide is sourced from PubChem (CID 149175041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).