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-cyclopropylpyrazol-1-yl)acetamide

C34H31ClF2N8O5S — CID 149468016

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-cyclopropylpyrazol-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(C4CC4)n3)nc2c1
InChIInChI=1S/C34H31ClF2N8O5S/c1-43-31-28(9-8-24(35)30(31)32(41-43)42-51(3,48)49)45-33(39-26-16-22(50-2)6-7-23(26)34(45)47)27(14-18-12-20(36)15-21(37)13-18)38-29(46)17-44-11-10-25(40-44)19-4-5-19/h6-13,15-16,19,27H,4-5,14,17H2,1-3H3,(H,38,46)(H,41,42)/t27-/m0/s1
InChIKeyZAURAHIKBXPONM-MHZLTWQESA-N
MW737.19 g/mol
LogP4.76
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-cyclopropylpyrazol-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-cyclopropylpyrazol-1-yl)acetamide (PubChem CID 149468016) has the molecular formula C34H31ClF2N8O5S and a molecular weight of 737.19 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-cyclopropylpyrazol-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-cyclopropylpyrazol-1-yl)acetamide
PubChem CID149468016
Molecular FormulaC34H31ClF2N8O5S
Molecular Weight737.19 g/mol
Exact Mass736.18
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-cyclopropylpyrazol-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(C4CC4)n3)nc2c1
InChIInChI=1S/C34H31ClF2N8O5S/c1-43-31-28(9-8-24(35)30(31)32(41-43)42-51(3,48)49)45-33(39-26-16-22(50-2)6-7-23(26)34(45)47)27(14-18-12-20(36)15-21(37)13-18)38-29(46)17-44-11-10-25(40-44)19-4-5-19/h6-13,15-16,19,27H,4-5,14,17H2,1-3H3,(H,38,46)(H,41,42)/t27-/m0/s1
InChIKeyZAURAHIKBXPONM-MHZLTWQESA-N
XLogP4.76
TPSA155.03 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.19
LogP ≤ 54.76
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-cyclopropylpyrazol-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-cyclopropylpyrazol-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-cyclopropylpyrazol-1-yl)acetamide (CID 149468016) 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-cyclopropylpyrazol-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-cyclopropylpyrazol-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-cyclopropylpyrazol-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(C4CC4)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-cyclopropylpyrazol-1-yl)acetamide?
The InChIKey is ZAURAHIKBXPONM-MHZLTWQESA-N. The full InChI is InChI=1S/C34H31ClF2N8O5S/c1-43-31-28(9-8-24(35)30(31)32(41-43)42-51(3,48)49)45-33(39-26-16-22(50-2)6-7-23(26)34(45)47)27(14-18-12-20(36)15-21(37)13-18)38-29(46)17-44-11-10-25(40-44)19-4-5-19/h6-13,15-16,19,27H,4-5,14,17H2,1-3H3,(H,38,46)(H,41,42)/t27-/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-cyclopropylpyrazol-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-cyclopropylpyrazol-1-yl)acetamide has a molecular weight of 737.19 g/mol, XLogP of 4.76, 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-cyclopropylpyrazol-1-yl)acetamide is sourced from PubChem (CID 149468016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).