N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-methoxy-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-propan-2-ylpyrazol-1-yl)acetamide

C33H32ClF2N9O5S — CID 155924275

IUPACN-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-methoxy-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-propan-2-ylpyrazol-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(C)C)n3)nc2n1
InChIInChI=1S/C33H32ClF2N9O5S/c1-17(2)23-10-11-44(40-23)16-26(46)37-24(14-18-12-19(35)15-20(36)13-18)32-39-30-21(6-9-27(38-30)50-4)33(47)45(32)25-8-7-22(34)28-29(25)43(3)41-31(28)42-51(5,48)49/h6-13,15,17,24H,14,16H2,1-5H3,(H,37,46)(H,41,42)/t24-/m0/s1
InChIKeyMSZBBOAOUNPIPY-DEOSSOPVSA-N
MW740.19 g/mol
LogP4.40
Rot. Bonds11

About N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-methoxy-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-propan-2-ylpyrazol-1-yl)acetamide

N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-methoxy-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-propan-2-ylpyrazol-1-yl)acetamide (PubChem CID 155924275) has the molecular formula C33H32ClF2N9O5S and a molecular weight of 740.19 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-methoxy-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-propan-2-ylpyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-methoxy-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-propan-2-ylpyrazol-1-yl)acetamide
PubChem CID155924275
Molecular FormulaC33H32ClF2N9O5S
Molecular Weight740.19 g/mol
Exact Mass739.19
IUPAC NameN-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-methoxy-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-propan-2-ylpyrazol-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(C)C)n3)nc2n1
InChIInChI=1S/C33H32ClF2N9O5S/c1-17(2)23-10-11-44(40-23)16-26(46)37-24(14-18-12-19(35)15-20(36)13-18)32-39-30-21(6-9-27(38-30)50-4)33(47)45(32)25-8-7-22(34)28-29(25)43(3)41-31(28)42-51(5,48)49/h6-13,15,17,24H,14,16H2,1-5H3,(H,37,46)(H,41,42)/t24-/m0/s1
InChIKeyMSZBBOAOUNPIPY-DEOSSOPVSA-N
XLogP4.40
TPSA167.92 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.19
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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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-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-propan-2-ylpyrazol-1-yl)acetamide?
The IUPAC name of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-methoxy-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-propan-2-ylpyrazol-1-yl)acetamide (CID 155924275) is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-methoxy-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-propan-2-ylpyrazol-1-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-methoxy-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-propan-2-ylpyrazol-1-yl)acetamide?
The canonical SMILES for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-methoxy-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-propan-2-ylpyrazol-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(C)C)n3)nc2n1.
What is the InChIKey of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-methoxy-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-propan-2-ylpyrazol-1-yl)acetamide?
The InChIKey is MSZBBOAOUNPIPY-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H32ClF2N9O5S/c1-17(2)23-10-11-44(40-23)16-26(46)37-24(14-18-12-19(35)15-20(36)13-18)32-39-30-21(6-9-27(38-30)50-4)33(47)45(32)25-8-7-22(34)28-29(25)43(3)41-31(28)42-51(5,48)49/h6-13,15,17,24H,14,16H2,1-5H3,(H,37,46)(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-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-propan-2-ylpyrazol-1-yl)acetamide?
N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-methoxy-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-propan-2-ylpyrazol-1-yl)acetamide has a molecular weight of 740.19 g/mol, XLogP of 4.40, 11 rotatable bonds, 2 hydrogen bond donors, and 12 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-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-propan-2-ylpyrazol-1-yl)acetamide is sourced from PubChem (CID 155924275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).