propan-2-yl 4-[5-[[4-(difluoromethyl)-6-oxo-3H-pyridine-3-carbonyl]amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-2-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C28H34F3N5O4 — CID 164608244

IUPACpropan-2-yl 4-[5-[[4-(difluoromethyl)-6-oxo-3H-pyridine-3-carbonyl]amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-2-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)OC(=O)N1CC=C(c2cc(NC(=O)C3C=NC(=O)C=C3C(F)F)c(N3CCN(C)[C@@H](C)C3)cc2F)CC1
InChIInChI=1S/C28H34F3N5O4/c1-16(2)40-28(39)35-7-5-18(6-8-35)19-11-23(24(13-22(19)29)36-10-9-34(4)17(3)15-36)33-27(38)21-14-32-25(37)12-20(21)26(30)31/h5,11-14,16-17,21,26H,6-10,15H2,1-4H3,(H,33,38)/t17-,21?/m0/s1
InChIKeyDCHKPWSRKNMIDP-PBVYKCSPSA-N
MW561.61 g/mol
LogP3.96
Rot. Bonds6

About propan-2-yl 4-[5-[[4-(difluoromethyl)-6-oxo-3H-pyridine-3-carbonyl]amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-2-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

propan-2-yl 4-[5-[[4-(difluoromethyl)-6-oxo-3H-pyridine-3-carbonyl]amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-2-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 164608244) has the molecular formula C28H34F3N5O4 and a molecular weight of 561.61 g/mol. Its IUPAC name is propan-2-yl 4-[5-[[4-(difluoromethyl)-6-oxo-3H-pyridine-3-carbonyl]amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-2-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-[[4-(difluoromethyl)-6-oxo-3H-pyridine-3-carbonyl]amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-2-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID164608244
Molecular FormulaC28H34F3N5O4
Molecular Weight561.61 g/mol
Exact Mass561.26
IUPAC Namepropan-2-yl 4-[5-[[4-(difluoromethyl)-6-oxo-3H-pyridine-3-carbonyl]amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-2-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)OC(=O)N1CC=C(c2cc(NC(=O)C3C=NC(=O)C=C3C(F)F)c(N3CCN(C)[C@@H](C)C3)cc2F)CC1
InChIInChI=1S/C28H34F3N5O4/c1-16(2)40-28(39)35-7-5-18(6-8-35)19-11-23(24(13-22(19)29)36-10-9-34(4)17(3)15-36)33-27(38)21-14-32-25(37)12-20(21)26(30)31/h5,11-14,16-17,21,26H,6-10,15H2,1-4H3,(H,33,38)/t17-,21?/m0/s1
InChIKeyDCHKPWSRKNMIDP-PBVYKCSPSA-N
XLogP3.96
TPSA94.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.61
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-methyloxetan-3-yl) 4-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 164608110
propan-2-yl 3-[3-[[4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonyl]amino]-4-(3,4-dimethylpiperazin-1-yl)-2,6-difluorophenyl]-2,5-dihydropyrrole-1-carboxylate
CID 138458076
N-[5-[1-(5-cyano-1,3-thiazol-2-yl)-2,3,6,7-tetrahydroazepin-4-yl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
CID 164608225
N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
CID 164607940
(3,3-difluorocyclobutyl) 4-[5-[[4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonyl]amino]-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 137377162
N-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
CID 164607844
4-(difluoromethyl)-N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-6-oxo-1H-pyridine-3-carboxamide
CID 175766298
N-[5-[2-(diethylamino)pyrimidin-5-yl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
CID 164607993
N-[4-fluoro-5-[2-(4-methylpiperazine-1-carbonyl)-1,3-thiazol-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
CID 164608134
N-[5-[1-(5-cyano-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1,2-dihydropyridine-5-carboxamide
CID 138551421
N-[4-fluoro-5-thiophen-2-yl-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
CID 164608114
(1-methylcyclobutyl) 4-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 138542378

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[5-[[4-(difluoromethyl)-6-oxo-3H-pyridine-3-carbonyl]amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-2-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[5-[[4-(difluoromethyl)-6-oxo-3H-pyridine-3-carbonyl]amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-2-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 164608244) is propan-2-yl 4-[5-[[4-(difluoromethyl)-6-oxo-3H-pyridine-3-carbonyl]amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-2-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[5-[[4-(difluoromethyl)-6-oxo-3H-pyridine-3-carbonyl]amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-2-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[5-[[4-(difluoromethyl)-6-oxo-3H-pyridine-3-carbonyl]amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-2-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)OC(=O)N1CC=C(c2cc(NC(=O)C3C=NC(=O)C=C3C(F)F)c(N3CCN(C)[C@@H](C)C3)cc2F)CC1.
What is the InChIKey of propan-2-yl 4-[5-[[4-(difluoromethyl)-6-oxo-3H-pyridine-3-carbonyl]amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-2-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is DCHKPWSRKNMIDP-PBVYKCSPSA-N. The full InChI is InChI=1S/C28H34F3N5O4/c1-16(2)40-28(39)35-7-5-18(6-8-35)19-11-23(24(13-22(19)29)36-10-9-34(4)17(3)15-36)33-27(38)21-14-32-25(37)12-20(21)26(30)31/h5,11-14,16-17,21,26H,6-10,15H2,1-4H3,(H,33,38)/t17-,21?/m0/s1.
What are the key properties of propan-2-yl 4-[5-[[4-(difluoromethyl)-6-oxo-3H-pyridine-3-carbonyl]amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-2-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
propan-2-yl 4-[5-[[4-(difluoromethyl)-6-oxo-3H-pyridine-3-carbonyl]amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-2-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 561.61 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[5-[[4-(difluoromethyl)-6-oxo-3H-pyridine-3-carbonyl]amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-2-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 164608244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).