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

C27H21Cl2F2N3O3S — CID 175681377

IUPAC3-chloro-4-[(1S,2S)-2-(3-chloro-4-pyridinyl)cyclopropyl]-1-[3-fluoro-2-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-pyridinyl]-6-methylpyridin-2-one
SMILESCc1cnc(-c2cccc(S(C)(=O)=O)c2F)c(F)c1-n1c(C)cc([C@H]2C[C@@H]2c2ccncc2Cl)c(Cl)c1=O
InChIInChI=1S/C27H21Cl2F2N3O3S/c1-13-11-33-25(16-5-4-6-21(23(16)30)38(3,36)37)24(31)26(13)34-14(2)9-19(22(29)27(34)35)18-10-17(18)15-7-8-32-12-20(15)28/h4-9,11-12,17-18H,10H2,1-3H3/t17-,18+/m1/s1
InChIKeyKBRCPXGWFYMQKB-MSOLQXFVSA-N
MW576.45 g/mol
LogP6.17
Rot. Bonds5

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

3-chloro-4-[(1S,2S)-2-(3-chloro-4-pyridinyl)cyclopropyl]-1-[3-fluoro-2-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-pyridinyl]-6-methylpyridin-2-one (PubChem CID 175681377) has the molecular formula C27H21Cl2F2N3O3S and a molecular weight of 576.45 g/mol. Its IUPAC name is 3-chloro-4-[(1S,2S)-2-(3-chloro-4-pyridinyl)cyclopropyl]-1-[3-fluoro-2-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-pyridinyl]-6-methylpyridin-2-one.

Molecular Properties

Compound Name3-chloro-4-[(1S,2S)-2-(3-chloro-4-pyridinyl)cyclopropyl]-1-[3-fluoro-2-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-pyridinyl]-6-methylpyridin-2-one
PubChem CID175681377
Molecular FormulaC27H21Cl2F2N3O3S
Molecular Weight576.45 g/mol
Exact Mass575.06
IUPAC Name3-chloro-4-[(1S,2S)-2-(3-chloro-4-pyridinyl)cyclopropyl]-1-[3-fluoro-2-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-pyridinyl]-6-methylpyridin-2-one
SMILESCc1cnc(-c2cccc(S(C)(=O)=O)c2F)c(F)c1-n1c(C)cc([C@H]2C[C@@H]2c2ccncc2Cl)c(Cl)c1=O
InChIInChI=1S/C27H21Cl2F2N3O3S/c1-13-11-33-25(16-5-4-6-21(23(16)30)38(3,36)37)24(31)26(13)34-14(2)9-19(22(29)27(34)35)18-10-17(18)15-7-8-32-12-20(15)28/h4-9,11-12,17-18H,10H2,1-3H3/t17-,18+/m1/s1
InChIKeyKBRCPXGWFYMQKB-MSOLQXFVSA-N
XLogP6.17
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.45
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(1S,2S)-2-(3-chloro-4-pyridinyl)cyclopropyl]-1-[3-fluoro-2-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-pyridinyl]-6-methylpyridin-2-one?
The IUPAC name of 3-chloro-4-[(1S,2S)-2-(3-chloro-4-pyridinyl)cyclopropyl]-1-[3-fluoro-2-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-pyridinyl]-6-methylpyridin-2-one (CID 175681377) is 3-chloro-4-[(1S,2S)-2-(3-chloro-4-pyridinyl)cyclopropyl]-1-[3-fluoro-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-(3-chloro-4-pyridinyl)cyclopropyl]-1-[3-fluoro-2-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-pyridinyl]-6-methylpyridin-2-one?
The canonical SMILES for 3-chloro-4-[(1S,2S)-2-(3-chloro-4-pyridinyl)cyclopropyl]-1-[3-fluoro-2-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-pyridinyl]-6-methylpyridin-2-one is Cc1cnc(-c2cccc(S(C)(=O)=O)c2F)c(F)c1-n1c(C)cc([C@H]2C[C@@H]2c2ccncc2Cl)c(Cl)c1=O.
What is the InChIKey of 3-chloro-4-[(1S,2S)-2-(3-chloro-4-pyridinyl)cyclopropyl]-1-[3-fluoro-2-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-pyridinyl]-6-methylpyridin-2-one?
The InChIKey is KBRCPXGWFYMQKB-MSOLQXFVSA-N. The full InChI is InChI=1S/C27H21Cl2F2N3O3S/c1-13-11-33-25(16-5-4-6-21(23(16)30)38(3,36)37)24(31)26(13)34-14(2)9-19(22(29)27(34)35)18-10-17(18)15-7-8-32-12-20(15)28/h4-9,11-12,17-18H,10H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of 3-chloro-4-[(1S,2S)-2-(3-chloro-4-pyridinyl)cyclopropyl]-1-[3-fluoro-2-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-pyridinyl]-6-methylpyridin-2-one?
3-chloro-4-[(1S,2S)-2-(3-chloro-4-pyridinyl)cyclopropyl]-1-[3-fluoro-2-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-pyridinyl]-6-methylpyridin-2-one has a molecular weight of 576.45 g/mol, XLogP of 6.17, 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-(3-chloro-4-pyridinyl)cyclopropyl]-1-[3-fluoro-2-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-pyridinyl]-6-methylpyridin-2-one is sourced from PubChem (CID 175681377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).