N-[5-[1-(5-cyano-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-6-oxo-3H-pyridine-3-carboxamide

C28H28F3N7O2S — CID 164608215

IUPACN-[5-[1-(5-cyano-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-4-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=CCN(c4ncc(C#N)s4)CC3)cc2NC(=O)C2C=NC(=O)C=C2C(F)F)CCN1C
InChIInChI=1S/C28H28F3N7O2S/c1-16-15-38(8-7-36(16)2)24-11-22(29)19(17-3-5-37(6-4-17)28-34-13-18(12-32)41-28)9-23(24)35-27(40)21-14-33-25(39)10-20(21)26(30)31/h3,9-11,13-14,16,21,26H,4-8,15H2,1-2H3,(H,35,40)/t16-,21?/m0/s1
InChIKeyLDBHCQUICZREGY-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-4-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-4-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-6-oxo-3H-pyridine-3-carboxamide (PubChem CID 164608215) 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-4-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-4-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-6-oxo-3H-pyridine-3-carboxamide
PubChem CID164608215
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-4-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=CCN(c4ncc(C#N)s4)CC3)cc2NC(=O)C2C=NC(=O)C=C2C(F)F)CCN1C
InChIInChI=1S/C28H28F3N7O2S/c1-16-15-38(8-7-36(16)2)24-11-22(29)19(17-3-5-37(6-4-17)28-34-13-18(12-32)41-28)9-23(24)35-27(40)21-14-33-25(39)10-20(21)26(30)31/h3,9-11,13-14,16,21,26H,4-8,15H2,1-2H3,(H,35,40)/t16-,21?/m0/s1
InChIKeyLDBHCQUICZREGY-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'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(5-cyano-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-4-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-4-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-6-oxo-3H-pyridine-3-carboxamide (CID 164608215) is N-[5-[1-(5-cyano-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-4-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-4-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-4-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=CCN(c4ncc(C#N)s4)CC3)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-4-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-6-oxo-3H-pyridine-3-carboxamide?
The InChIKey is LDBHCQUICZREGY-BJQOMGFOSA-N. The full InChI is InChI=1S/C28H28F3N7O2S/c1-16-15-38(8-7-36(16)2)24-11-22(29)19(17-3-5-37(6-4-17)28-34-13-18(12-32)41-28)9-23(24)35-27(40)21-14-33-25(39)10-20(21)26(30)31/h3,9-11,13-14,16,21,26H,4-8,15H2,1-2H3,(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-4-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-4-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-4-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-6-oxo-3H-pyridine-3-carboxamide is sourced from PubChem (CID 164608215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).