(3S)-4-(3,3-difluorocyclobutyl)-6-[5-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3,4-dihydroquinolin-2-one

C31H36F2N6O2 — CID 146322257

IUPAC(3S)-4-(3,3-difluorocyclobutyl)-6-[5-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3,4-dihydroquinolin-2-one
SMILESCc1ccc(-n2nc(C(=O)N3C[C@@H](C)N[C@@H](C)C3)nc2-c2ccc3c(c2)C(C2CC(F)(F)C2)[C@H](C)C(=O)N3C)cc1
InChIInChI=1S/C31H36F2N6O2/c1-17-6-9-23(10-7-17)39-28(35-27(36-39)30(41)38-15-18(2)34-19(3)16-38)21-8-11-25-24(12-21)26(20(4)29(40)37(25)5)22-13-31(32,33)14-22/h6-12,18-20,22,26,34H,13-16H2,1-5H3/t18-,19+,20-,26?/m0/s1
InChIKeyHSDCSFYTERPKDD-ZPCXWSFCSA-N
MW562.67 g/mol
LogP4.81
Rot. Bonds4

About (3S)-4-(3,3-difluorocyclobutyl)-6-[5-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3,4-dihydroquinolin-2-one

(3S)-4-(3,3-difluorocyclobutyl)-6-[5-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3,4-dihydroquinolin-2-one (PubChem CID 146322257) has the molecular formula C31H36F2N6O2 and a molecular weight of 562.67 g/mol. Its IUPAC name is (3S)-4-(3,3-difluorocyclobutyl)-6-[5-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name(3S)-4-(3,3-difluorocyclobutyl)-6-[5-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3,4-dihydroquinolin-2-one
PubChem CID146322257
Molecular FormulaC31H36F2N6O2
Molecular Weight562.67 g/mol
Exact Mass562.29
IUPAC Name(3S)-4-(3,3-difluorocyclobutyl)-6-[5-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3,4-dihydroquinolin-2-one
SMILESCc1ccc(-n2nc(C(=O)N3C[C@@H](C)N[C@@H](C)C3)nc2-c2ccc3c(c2)C(C2CC(F)(F)C2)[C@H](C)C(=O)N3C)cc1
InChIInChI=1S/C31H36F2N6O2/c1-17-6-9-23(10-7-17)39-28(35-27(36-39)30(41)38-15-18(2)34-19(3)16-38)21-8-11-25-24(12-21)26(20(4)29(40)37(25)5)22-13-31(32,33)14-22/h6-12,18-20,22,26,34H,13-16H2,1-5H3/t18-,19+,20-,26?/m0/s1
InChIKeyHSDCSFYTERPKDD-ZPCXWSFCSA-N
XLogP4.81
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.67
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-4-(3,3-difluorocyclobutyl)-6-[5-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3,4-dihydroquinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(3,3-difluorocyclobutyl)-6-[5-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3,4-dihydroquinolin-2-one?
The IUPAC name of (3S)-4-(3,3-difluorocyclobutyl)-6-[5-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3,4-dihydroquinolin-2-one (CID 146322257) is (3S)-4-(3,3-difluorocyclobutyl)-6-[5-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3,4-dihydroquinolin-2-one.
What is the SMILES notation for (3S)-4-(3,3-difluorocyclobutyl)-6-[5-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3,4-dihydroquinolin-2-one?
The canonical SMILES for (3S)-4-(3,3-difluorocyclobutyl)-6-[5-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3,4-dihydroquinolin-2-one is Cc1ccc(-n2nc(C(=O)N3C[C@@H](C)N[C@@H](C)C3)nc2-c2ccc3c(c2)C(C2CC(F)(F)C2)[C@H](C)C(=O)N3C)cc1.
What is the InChIKey of (3S)-4-(3,3-difluorocyclobutyl)-6-[5-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3,4-dihydroquinolin-2-one?
The InChIKey is HSDCSFYTERPKDD-ZPCXWSFCSA-N. The full InChI is InChI=1S/C31H36F2N6O2/c1-17-6-9-23(10-7-17)39-28(35-27(36-39)30(41)38-15-18(2)34-19(3)16-38)21-8-11-25-24(12-21)26(20(4)29(40)37(25)5)22-13-31(32,33)14-22/h6-12,18-20,22,26,34H,13-16H2,1-5H3/t18-,19+,20-,26?/m0/s1.
What are the key properties of (3S)-4-(3,3-difluorocyclobutyl)-6-[5-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3,4-dihydroquinolin-2-one?
(3S)-4-(3,3-difluorocyclobutyl)-6-[5-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3,4-dihydroquinolin-2-one has a molecular weight of 562.67 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(3,3-difluorocyclobutyl)-6-[5-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 146322257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).