(4S)-1-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-(3-fluorophenyl)-4-(6-methyl-7H-cyclopenta[b]pyridin-3-yl)butan-1-one

C28H23Cl2FN4O — CID 158584351

IUPAC(4S)-1-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-(3-fluorophenyl)-4-(6-methyl-7H-cyclopenta[b]pyridin-3-yl)butan-1-one
SMILESCC1=Cc2cc([C@@H](CCC(=O)c3c(Cl)cc(-n4cnc(C)n4)cc3Cl)c3cccc(F)c3)cnc2C1
InChIInChI=1S/C28H23Cl2FN4O/c1-16-8-19-10-20(14-32-26(19)9-16)23(18-4-3-5-21(31)11-18)6-7-27(36)28-24(29)12-22(13-25(28)30)35-15-33-17(2)34-35/h3-5,8,10-15,23H,6-7,9H2,1-2H3/t23-/m0/s1
InChIKeyHTQGAHRFALMWOR-QHCPKHFHSA-N
MW521.42 g/mol
LogP7.17
Rot. Bonds7

About (4S)-1-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-(3-fluorophenyl)-4-(6-methyl-7H-cyclopenta[b]pyridin-3-yl)butan-1-one

(4S)-1-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-(3-fluorophenyl)-4-(6-methyl-7H-cyclopenta[b]pyridin-3-yl)butan-1-one (PubChem CID 158584351) has the molecular formula C28H23Cl2FN4O and a molecular weight of 521.42 g/mol. Its IUPAC name is (4S)-1-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-(3-fluorophenyl)-4-(6-methyl-7H-cyclopenta[b]pyridin-3-yl)butan-1-one.

Molecular Properties

Compound Name(4S)-1-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-(3-fluorophenyl)-4-(6-methyl-7H-cyclopenta[b]pyridin-3-yl)butan-1-one
PubChem CID158584351
Molecular FormulaC28H23Cl2FN4O
Molecular Weight521.42 g/mol
Exact Mass520.12
IUPAC Name(4S)-1-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-(3-fluorophenyl)-4-(6-methyl-7H-cyclopenta[b]pyridin-3-yl)butan-1-one
SMILESCC1=Cc2cc([C@@H](CCC(=O)c3c(Cl)cc(-n4cnc(C)n4)cc3Cl)c3cccc(F)c3)cnc2C1
InChIInChI=1S/C28H23Cl2FN4O/c1-16-8-19-10-20(14-32-26(19)9-16)23(18-4-3-5-21(31)11-18)6-7-27(36)28-24(29)12-22(13-25(28)30)35-15-33-17(2)34-35/h3-5,8,10-15,23H,6-7,9H2,1-2H3/t23-/m0/s1
InChIKeyHTQGAHRFALMWOR-QHCPKHFHSA-N
XLogP7.17
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.42
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4S)-1-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-(3-fluorophenyl)-4-(6-methyl-7H-cyclopenta[b]pyridin-3-yl)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-(3-fluorophenyl)-4-(6-methyl-7H-cyclopenta[b]pyridin-3-yl)butan-1-one?
The IUPAC name of (4S)-1-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-(3-fluorophenyl)-4-(6-methyl-7H-cyclopenta[b]pyridin-3-yl)butan-1-one (CID 158584351) is (4S)-1-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-(3-fluorophenyl)-4-(6-methyl-7H-cyclopenta[b]pyridin-3-yl)butan-1-one.
What is the SMILES notation for (4S)-1-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-(3-fluorophenyl)-4-(6-methyl-7H-cyclopenta[b]pyridin-3-yl)butan-1-one?
The canonical SMILES for (4S)-1-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-(3-fluorophenyl)-4-(6-methyl-7H-cyclopenta[b]pyridin-3-yl)butan-1-one is CC1=Cc2cc([C@@H](CCC(=O)c3c(Cl)cc(-n4cnc(C)n4)cc3Cl)c3cccc(F)c3)cnc2C1.
What is the InChIKey of (4S)-1-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-(3-fluorophenyl)-4-(6-methyl-7H-cyclopenta[b]pyridin-3-yl)butan-1-one?
The InChIKey is HTQGAHRFALMWOR-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H23Cl2FN4O/c1-16-8-19-10-20(14-32-26(19)9-16)23(18-4-3-5-21(31)11-18)6-7-27(36)28-24(29)12-22(13-25(28)30)35-15-33-17(2)34-35/h3-5,8,10-15,23H,6-7,9H2,1-2H3/t23-/m0/s1.
What are the key properties of (4S)-1-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-(3-fluorophenyl)-4-(6-methyl-7H-cyclopenta[b]pyridin-3-yl)butan-1-one?
(4S)-1-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-(3-fluorophenyl)-4-(6-methyl-7H-cyclopenta[b]pyridin-3-yl)butan-1-one has a molecular weight of 521.42 g/mol, XLogP of 7.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-(3-fluorophenyl)-4-(6-methyl-7H-cyclopenta[b]pyridin-3-yl)butan-1-one is sourced from PubChem (CID 158584351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).