N-[3-(8-acetyl-2-methoxyimidazo[1,5-a]pyrimidin-3-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide

C21H16ClF2N5O5S — CID 164593971

IUPACN-[3-(8-acetyl-2-methoxyimidazo[1,5-a]pyrimidin-3-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
SMILESCOc1nc2c(C(C)=O)ncn2cc1-c1c(F)ccc(NS(=O)(=O)c2cc(Cl)cnc2OC)c1F
InChIInChI=1S/C21H16ClF2N5O5S/c1-10(30)18-19-27-20(33-2)12(8-29(19)9-26-18)16-13(23)4-5-14(17(16)24)28-35(31,32)15-6-11(22)7-25-21(15)34-3/h4-9,28H,1-3H3
InChIKeyKJJKQTQRFJRAHH-UHFFFAOYSA-N
MW523.91 g/mol
LogP3.74
Rot. Bonds7

About N-[3-(8-acetyl-2-methoxyimidazo[1,5-a]pyrimidin-3-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide

N-[3-(8-acetyl-2-methoxyimidazo[1,5-a]pyrimidin-3-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide (PubChem CID 164593971) has the molecular formula C21H16ClF2N5O5S and a molecular weight of 523.91 g/mol. Its IUPAC name is N-[3-(8-acetyl-2-methoxyimidazo[1,5-a]pyrimidin-3-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[3-(8-acetyl-2-methoxyimidazo[1,5-a]pyrimidin-3-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
PubChem CID164593971
Molecular FormulaC21H16ClF2N5O5S
Molecular Weight523.91 g/mol
Exact Mass523.05
IUPAC NameN-[3-(8-acetyl-2-methoxyimidazo[1,5-a]pyrimidin-3-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
SMILESCOc1nc2c(C(C)=O)ncn2cc1-c1c(F)ccc(NS(=O)(=O)c2cc(Cl)cnc2OC)c1F
InChIInChI=1S/C21H16ClF2N5O5S/c1-10(30)18-19-27-20(33-2)12(8-29(19)9-26-18)16-13(23)4-5-14(17(16)24)28-35(31,32)15-6-11(22)7-25-21(15)34-3/h4-9,28H,1-3H3
InChIKeyKJJKQTQRFJRAHH-UHFFFAOYSA-N
XLogP3.74
TPSA124.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.91
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]imidazo[1,5-a]pyrazine-1-carboxylic acid
CID 164594009
3-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-N,1-dimethyl-2-oxoimidazo[1,5-a]pyrimidine-8-carboxamide
CID 170356783
6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-5-methoxy-N-methylimidazo[1,5-a]pyridine-1-carboxamide
CID 164594101
6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-N-(oxan-4-ylmethyl)imidazo[1,5-a]pyrazine-1-carboxamide
CID 164593818
6-[2-chloro-3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-6-fluorophenyl]-N-methylimidazo[1,5-a]pyridine-1-carboxamide
CID 170356769
5-chloro-N-[2,4-difluoro-3-[1-(1H-pyrazol-5-yl)imidazo[1,5-a]pyridin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide
CID 164593757
N-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
CID 164934668
6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-7-fluoro-2H-indazole-3-carboxamide
CID 167250860
6-[3-[(5-cyano-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-N-methylimidazo[1,5-a]pyrazine-1-carboxamide
CID 164593981
N-[3-(3-amino-1H-indazol-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
CID 156833302
6-[3-[(5-cyano-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-N-methylimidazo[1,5-a]pyridine-1-carboxamide
CID 164594652
5-chloro-N-[2,4-difluoro-3-[7-fluoro-3-[(2-hydroxyethylamino)methyl]-2H-indazol-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide
CID 167251027

Frequently Asked Questions

What is the IUPAC name of N-[3-(8-acetyl-2-methoxyimidazo[1,5-a]pyrimidin-3-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?
The IUPAC name of N-[3-(8-acetyl-2-methoxyimidazo[1,5-a]pyrimidin-3-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide (CID 164593971) is N-[3-(8-acetyl-2-methoxyimidazo[1,5-a]pyrimidin-3-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide.
What is the SMILES notation for N-[3-(8-acetyl-2-methoxyimidazo[1,5-a]pyrimidin-3-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for N-[3-(8-acetyl-2-methoxyimidazo[1,5-a]pyrimidin-3-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide is COc1nc2c(C(C)=O)ncn2cc1-c1c(F)ccc(NS(=O)(=O)c2cc(Cl)cnc2OC)c1F.
What is the InChIKey of N-[3-(8-acetyl-2-methoxyimidazo[1,5-a]pyrimidin-3-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?
The InChIKey is KJJKQTQRFJRAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N5O5S/c1-10(30)18-19-27-20(33-2)12(8-29(19)9-26-18)16-13(23)4-5-14(17(16)24)28-35(31,32)15-6-11(22)7-25-21(15)34-3/h4-9,28H,1-3H3.
What are the key properties of N-[3-(8-acetyl-2-methoxyimidazo[1,5-a]pyrimidin-3-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?
N-[3-(8-acetyl-2-methoxyimidazo[1,5-a]pyrimidin-3-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide has a molecular weight of 523.91 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(8-acetyl-2-methoxyimidazo[1,5-a]pyrimidin-3-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 164593971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).