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)-6-oxo-3H-pyridine-3-carboxamide

C28H28F3N7O2S — CID 164608217

IUPACN-[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)-6-oxo-3H-pyridine-3-carboxamide
SMILESC[C@H]1CN(c2cc(F)c(C3=CCCN(c4ncc(C#N)s4)C3)cc2NC(=O)C2C=NC(=O)C=C2C(F)F)CCN1C
InChIInChI=1S/C28H28F3N7O2S/c1-16-14-37(7-6-36(16)2)24-10-22(29)19(17-4-3-5-38(15-17)28-34-12-18(11-32)41-28)8-23(24)35-27(40)21-13-33-25(39)9-20(21)26(30)31/h4,8-10,12-13,16,21,26H,3,5-7,14-15H2,1-2H3,(H,35,40)/t16-,21?/m0/s1
InChIKeySPTORUJDCALDQQ-BJQOMGFOSA-N
MW583.64 g/mol
LogP3.95
Rot. Bonds6

About 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)-6-oxo-3H-pyridine-3-carboxamide

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)-6-oxo-3H-pyridine-3-carboxamide (PubChem CID 164608217) has the molecular formula C28H28F3N7O2S and a molecular weight of 583.64 g/mol. Its IUPAC name is 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)-6-oxo-3H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[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)-6-oxo-3H-pyridine-3-carboxamide
PubChem CID164608217
Molecular FormulaC28H28F3N7O2S
Molecular Weight583.64 g/mol
Exact Mass583.20
IUPAC NameN-[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)-6-oxo-3H-pyridine-3-carboxamide
SMILESC[C@H]1CN(c2cc(F)c(C3=CCCN(c4ncc(C#N)s4)C3)cc2NC(=O)C2C=NC(=O)C=C2C(F)F)CCN1C
InChIInChI=1S/C28H28F3N7O2S/c1-16-14-37(7-6-36(16)2)24-10-22(29)19(17-4-3-5-38(15-17)28-34-12-18(11-32)41-28)8-23(24)35-27(40)21-13-33-25(39)9-20(21)26(30)31/h4,8-10,12-13,16,21,26H,3,5-7,14-15H2,1-2H3,(H,35,40)/t16-,21?/m0/s1
InChIKeySPTORUJDCALDQQ-BJQOMGFOSA-N
XLogP3.95
TPSA104.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.64
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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)-6-oxo-3H-pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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)-6-oxo-3H-pyridine-3-carboxamide?
The IUPAC name of 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)-6-oxo-3H-pyridine-3-carboxamide (CID 164608217) is 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)-6-oxo-3H-pyridine-3-carboxamide.
What is the SMILES notation for 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)-6-oxo-3H-pyridine-3-carboxamide?
The canonical SMILES for 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)-6-oxo-3H-pyridine-3-carboxamide is C[C@H]1CN(c2cc(F)c(C3=CCCN(c4ncc(C#N)s4)C3)cc2NC(=O)C2C=NC(=O)C=C2C(F)F)CCN1C.
What is the InChIKey of 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)-6-oxo-3H-pyridine-3-carboxamide?
The InChIKey is SPTORUJDCALDQQ-BJQOMGFOSA-N. The full InChI is InChI=1S/C28H28F3N7O2S/c1-16-14-37(7-6-36(16)2)24-10-22(29)19(17-4-3-5-38(15-17)28-34-12-18(11-32)41-28)8-23(24)35-27(40)21-13-33-25(39)9-20(21)26(30)31/h4,8-10,12-13,16,21,26H,3,5-7,14-15H2,1-2H3,(H,35,40)/t16-,21?/m0/s1.
What are the key properties of 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)-6-oxo-3H-pyridine-3-carboxamide?
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)-6-oxo-3H-pyridine-3-carboxamide has a molecular weight of 583.64 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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)-6-oxo-3H-pyridine-3-carboxamide is sourced from PubChem (CID 164608217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).