3-chloro-4-[(1S,2S)-2-(5-chloro-3-pyridinyl)cyclopropyl]-1-[2-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-pyridinyl]-6-methylpyridin-2-one

C27H22Cl2FN3O3S — CID 175681510

IUPAC3-chloro-4-[(1S,2S)-2-(5-chloro-3-pyridinyl)cyclopropyl]-1-[2-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-pyridinyl]-6-methylpyridin-2-one
SMILESCc1cnc(-c2cccc(S(C)(=O)=O)c2F)cc1-n1c(C)cc([C@H]2C[C@@H]2c2cncc(Cl)c2)c(Cl)c1=O
InChIInChI=1S/C27H22Cl2FN3O3S/c1-14-11-32-22(18-5-4-6-24(26(18)30)37(3,35)36)10-23(14)33-15(2)7-21(25(29)27(33)34)20-9-19(20)16-8-17(28)13-31-12-16/h4-8,10-13,19-20H,9H2,1-3H3/t19-,20+/m1/s1
InChIKeyQQTFENQBJQZEAG-UXHICEINSA-N
MW558.46 g/mol
LogP6.03
Rot. Bonds5

About 3-chloro-4-[(1S,2S)-2-(5-chloro-3-pyridinyl)cyclopropyl]-1-[2-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-pyridinyl]-6-methylpyridin-2-one

3-chloro-4-[(1S,2S)-2-(5-chloro-3-pyridinyl)cyclopropyl]-1-[2-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-pyridinyl]-6-methylpyridin-2-one (PubChem CID 175681510) has the molecular formula C27H22Cl2FN3O3S and a molecular weight of 558.46 g/mol. Its IUPAC name is 3-chloro-4-[(1S,2S)-2-(5-chloro-3-pyridinyl)cyclopropyl]-1-[2-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-pyridinyl]-6-methylpyridin-2-one.

Molecular Properties

Compound Name3-chloro-4-[(1S,2S)-2-(5-chloro-3-pyridinyl)cyclopropyl]-1-[2-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-pyridinyl]-6-methylpyridin-2-one
PubChem CID175681510
Molecular FormulaC27H22Cl2FN3O3S
Molecular Weight558.46 g/mol
Exact Mass557.07
IUPAC Name3-chloro-4-[(1S,2S)-2-(5-chloro-3-pyridinyl)cyclopropyl]-1-[2-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-pyridinyl]-6-methylpyridin-2-one
SMILESCc1cnc(-c2cccc(S(C)(=O)=O)c2F)cc1-n1c(C)cc([C@H]2C[C@@H]2c2cncc(Cl)c2)c(Cl)c1=O
InChIInChI=1S/C27H22Cl2FN3O3S/c1-14-11-32-22(18-5-4-6-24(26(18)30)37(3,35)36)10-23(14)33-15(2)7-21(25(29)27(33)34)20-9-19(20)16-8-17(28)13-31-12-16/h4-8,10-13,19-20H,9H2,1-3H3/t19-,20+/m1/s1
InChIKeyQQTFENQBJQZEAG-UXHICEINSA-N
XLogP6.03
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.46
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-chloro-4-[(1S,2S)-2-(5-chloro-3-pyridinyl)cyclopropyl]-1-[2-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-pyridinyl]-6-methylpyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(1S,2S)-2-(5-chloro-3-pyridinyl)cyclopropyl]-1-[2-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-pyridinyl]-6-methylpyridin-2-one?
The IUPAC name of 3-chloro-4-[(1S,2S)-2-(5-chloro-3-pyridinyl)cyclopropyl]-1-[2-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-pyridinyl]-6-methylpyridin-2-one (CID 175681510) is 3-chloro-4-[(1S,2S)-2-(5-chloro-3-pyridinyl)cyclopropyl]-1-[2-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-pyridinyl]-6-methylpyridin-2-one.
What is the SMILES notation for 3-chloro-4-[(1S,2S)-2-(5-chloro-3-pyridinyl)cyclopropyl]-1-[2-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-pyridinyl]-6-methylpyridin-2-one?
The canonical SMILES for 3-chloro-4-[(1S,2S)-2-(5-chloro-3-pyridinyl)cyclopropyl]-1-[2-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-pyridinyl]-6-methylpyridin-2-one is Cc1cnc(-c2cccc(S(C)(=O)=O)c2F)cc1-n1c(C)cc([C@H]2C[C@@H]2c2cncc(Cl)c2)c(Cl)c1=O.
What is the InChIKey of 3-chloro-4-[(1S,2S)-2-(5-chloro-3-pyridinyl)cyclopropyl]-1-[2-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-pyridinyl]-6-methylpyridin-2-one?
The InChIKey is QQTFENQBJQZEAG-UXHICEINSA-N. The full InChI is InChI=1S/C27H22Cl2FN3O3S/c1-14-11-32-22(18-5-4-6-24(26(18)30)37(3,35)36)10-23(14)33-15(2)7-21(25(29)27(33)34)20-9-19(20)16-8-17(28)13-31-12-16/h4-8,10-13,19-20H,9H2,1-3H3/t19-,20+/m1/s1.
What are the key properties of 3-chloro-4-[(1S,2S)-2-(5-chloro-3-pyridinyl)cyclopropyl]-1-[2-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-pyridinyl]-6-methylpyridin-2-one?
3-chloro-4-[(1S,2S)-2-(5-chloro-3-pyridinyl)cyclopropyl]-1-[2-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-pyridinyl]-6-methylpyridin-2-one has a molecular weight of 558.46 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(1S,2S)-2-(5-chloro-3-pyridinyl)cyclopropyl]-1-[2-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-pyridinyl]-6-methylpyridin-2-one is sourced from PubChem (CID 175681510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).