(1-methylcyclobutyl) 4-[5-[[4-(difluoromethyl)-6-oxo-3H-pyridine-3-carbonyl]amino]-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C31H38F3N5O4 — CID 164608203

IUPAC(1-methylcyclobutyl) 4-[5-[[4-(difluoromethyl)-6-oxo-3H-pyridine-3-carbonyl]amino]-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC[C@@H]1CN(c2cc(F)c(C3=CCN(C(=O)OC4(C)CCC4)CC3)cc2NC(=O)C2C=NC(=O)C=C2C(F)F)C[C@H](C)N1C
InChIInChI=1S/C31H38F3N5O4/c1-18-16-39(17-19(2)37(18)4)26-14-24(32)21(20-6-10-38(11-7-20)30(42)43-31(3)8-5-9-31)12-25(26)36-29(41)23-15-35-27(40)13-22(23)28(33)34/h6,12-15,18-19,23,28H,5,7-11,16-17H2,1-4H3,(H,36,41)/t18-,19+,23?
InChIKeyHILTUZDHPILHEH-LIMIJEPZSA-N
MW601.67 g/mol
LogP4.88
Rot. Bonds6

About (1-methylcyclobutyl) 4-[5-[[4-(difluoromethyl)-6-oxo-3H-pyridine-3-carbonyl]amino]-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

(1-methylcyclobutyl) 4-[5-[[4-(difluoromethyl)-6-oxo-3H-pyridine-3-carbonyl]amino]-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 164608203) has the molecular formula C31H38F3N5O4 and a molecular weight of 601.67 g/mol. Its IUPAC name is (1-methylcyclobutyl) 4-[5-[[4-(difluoromethyl)-6-oxo-3H-pyridine-3-carbonyl]amino]-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Name(1-methylcyclobutyl) 4-[5-[[4-(difluoromethyl)-6-oxo-3H-pyridine-3-carbonyl]amino]-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID164608203
Molecular FormulaC31H38F3N5O4
Molecular Weight601.67 g/mol
Exact Mass601.29
IUPAC Name(1-methylcyclobutyl) 4-[5-[[4-(difluoromethyl)-6-oxo-3H-pyridine-3-carbonyl]amino]-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC[C@@H]1CN(c2cc(F)c(C3=CCN(C(=O)OC4(C)CCC4)CC3)cc2NC(=O)C2C=NC(=O)C=C2C(F)F)C[C@H](C)N1C
InChIInChI=1S/C31H38F3N5O4/c1-18-16-39(17-19(2)37(18)4)26-14-24(32)21(20-6-10-38(11-7-20)30(42)43-31(3)8-5-9-31)12-25(26)36-29(41)23-15-35-27(40)13-22(23)28(33)34/h6,12-15,18-19,23,28H,5,7-11,16-17H2,1-4H3,(H,36,41)/t18-,19+,23?
InChIKeyHILTUZDHPILHEH-LIMIJEPZSA-N
XLogP4.88
TPSA94.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.67
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Analyze (1-methylcyclobutyl) 4-[5-[[4-(difluoromethyl)-6-oxo-3H-pyridine-3-carbonyl]amino]-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclobutyl) 4-[5-[[4-(difluoromethyl)-6-oxo-3H-pyridine-3-carbonyl]amino]-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of (1-methylcyclobutyl) 4-[5-[[4-(difluoromethyl)-6-oxo-3H-pyridine-3-carbonyl]amino]-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 164608203) is (1-methylcyclobutyl) 4-[5-[[4-(difluoromethyl)-6-oxo-3H-pyridine-3-carbonyl]amino]-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for (1-methylcyclobutyl) 4-[5-[[4-(difluoromethyl)-6-oxo-3H-pyridine-3-carbonyl]amino]-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for (1-methylcyclobutyl) 4-[5-[[4-(difluoromethyl)-6-oxo-3H-pyridine-3-carbonyl]amino]-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is C[C@@H]1CN(c2cc(F)c(C3=CCN(C(=O)OC4(C)CCC4)CC3)cc2NC(=O)C2C=NC(=O)C=C2C(F)F)C[C@H](C)N1C.
What is the InChIKey of (1-methylcyclobutyl) 4-[5-[[4-(difluoromethyl)-6-oxo-3H-pyridine-3-carbonyl]amino]-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is HILTUZDHPILHEH-LIMIJEPZSA-N. The full InChI is InChI=1S/C31H38F3N5O4/c1-18-16-39(17-19(2)37(18)4)26-14-24(32)21(20-6-10-38(11-7-20)30(42)43-31(3)8-5-9-31)12-25(26)36-29(41)23-15-35-27(40)13-22(23)28(33)34/h6,12-15,18-19,23,28H,5,7-11,16-17H2,1-4H3,(H,36,41)/t18-,19+,23?.
What are the key properties of (1-methylcyclobutyl) 4-[5-[[4-(difluoromethyl)-6-oxo-3H-pyridine-3-carbonyl]amino]-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
(1-methylcyclobutyl) 4-[5-[[4-(difluoromethyl)-6-oxo-3H-pyridine-3-carbonyl]amino]-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 601.67 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclobutyl) 4-[5-[[4-(difluoromethyl)-6-oxo-3H-pyridine-3-carbonyl]amino]-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 164608203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).