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]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide

C28H27F4N7O2S — CID 164608218

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]-6-oxo-4-(trifluoromethyl)-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)F)CCN1C
InChIInChI=1S/C28H27F4N7O2S/c1-16-15-39(8-7-37(16)2)24-11-22(29)19(17-3-5-38(6-4-17)27-35-13-18(12-33)42-27)9-23(24)36-26(41)20-14-34-25(40)10-21(20)28(30,31)32/h3,9-11,13-14,16,20H,4-8,15H2,1-2H3,(H,36,41)/t16-,20?/m0/s1
InChIKeyCJLOKYGGQOZCDR-DJZRFWRSSA-N
MW601.63 g/mol
LogP4.24
Rot. Bonds5

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]-6-oxo-4-(trifluoromethyl)-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]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 164608218) has the molecular formula C28H27F4N7O2S and a molecular weight of 601.63 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]-6-oxo-4-(trifluoromethyl)-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]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
PubChem CID164608218
Molecular FormulaC28H27F4N7O2S
Molecular Weight601.63 g/mol
Exact Mass601.19
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]-6-oxo-4-(trifluoromethyl)-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)F)CCN1C
InChIInChI=1S/C28H27F4N7O2S/c1-16-15-39(8-7-37(16)2)24-11-22(29)19(17-3-5-38(6-4-17)27-35-13-18(12-33)42-27)9-23(24)36-26(41)20-14-34-25(40)10-21(20)28(30,31)32/h3,9-11,13-14,16,20H,4-8,15H2,1-2H3,(H,36,41)/t16-,20?/m0/s1
InChIKeyCJLOKYGGQOZCDR-DJZRFWRSSA-N
XLogP4.24
TPSA104.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.63
LogP ≤ 54.24
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]-6-oxo-4-(trifluoromethyl)-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]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 164608218) 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]-6-oxo-4-(trifluoromethyl)-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]-6-oxo-4-(trifluoromethyl)-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]-6-oxo-4-(trifluoromethyl)-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)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]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The InChIKey is CJLOKYGGQOZCDR-DJZRFWRSSA-N. The full InChI is InChI=1S/C28H27F4N7O2S/c1-16-15-39(8-7-37(16)2)24-11-22(29)19(17-3-5-38(6-4-17)27-35-13-18(12-33)42-27)9-23(24)36-26(41)20-14-34-25(40)10-21(20)28(30,31)32/h3,9-11,13-14,16,20H,4-8,15H2,1-2H3,(H,36,41)/t16-,20?/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]-6-oxo-4-(trifluoromethyl)-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]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide has a molecular weight of 601.63 g/mol, XLogP of 4.24, 5 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]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is sourced from PubChem (CID 164608218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).