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

C29H30F3N7O2S — CID 164608216

IUPACN-[5-[1-(5-cyano-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-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)C[C@H](C)N1C
InChIInChI=1S/C29H30F3N7O2S/c1-16-13-39(14-17(2)37(16)3)25-9-23(30)20(18-5-4-6-38(15-18)29-35-11-19(10-33)42-29)7-24(25)36-28(41)22-12-34-26(40)8-21(22)27(31)32/h5,7-9,11-12,16-17,22,27H,4,6,13-15H2,1-3H3,(H,36,41)/t16-,17+,22?
InChIKeyMGNAZFAVXCIKGM-AQKKSAQBSA-N
MW597.67 g/mol
LogP4.33
Rot. Bonds6

About N-[5-[1-(5-cyano-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-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]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-6-oxo-3H-pyridine-3-carboxamide (PubChem CID 164608216) has the molecular formula C29H30F3N7O2S and a molecular weight of 597.67 g/mol. Its IUPAC name is N-[5-[1-(5-cyano-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-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]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-6-oxo-3H-pyridine-3-carboxamide
PubChem CID164608216
Molecular FormulaC29H30F3N7O2S
Molecular Weight597.67 g/mol
Exact Mass597.21
IUPAC NameN-[5-[1-(5-cyano-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-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)C[C@H](C)N1C
InChIInChI=1S/C29H30F3N7O2S/c1-16-13-39(14-17(2)37(16)3)25-9-23(30)20(18-5-4-6-38(15-18)29-35-11-19(10-33)42-29)7-24(25)36-28(41)22-12-34-26(40)8-21(22)27(31)32/h5,7-9,11-12,16-17,22,27H,4,6,13-15H2,1-3H3,(H,36,41)/t16-,17+,22?
InChIKeyMGNAZFAVXCIKGM-AQKKSAQBSA-N
XLogP4.33
TPSA104.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.67
LogP ≤ 54.33
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-5-yl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-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]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-6-oxo-3H-pyridine-3-carboxamide (CID 164608216) is N-[5-[1-(5-cyano-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-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]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-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]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-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)C[C@H](C)N1C.
What is the InChIKey of N-[5-[1-(5-cyano-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-6-oxo-3H-pyridine-3-carboxamide?
The InChIKey is MGNAZFAVXCIKGM-AQKKSAQBSA-N. The full InChI is InChI=1S/C29H30F3N7O2S/c1-16-13-39(14-17(2)37(16)3)25-9-23(30)20(18-5-4-6-38(15-18)29-35-11-19(10-33)42-29)7-24(25)36-28(41)22-12-34-26(40)8-21(22)27(31)32/h5,7-9,11-12,16-17,22,27H,4,6,13-15H2,1-3H3,(H,36,41)/t16-,17+,22?.
What are the key properties of N-[5-[1-(5-cyano-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-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]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-6-oxo-3H-pyridine-3-carboxamide has a molecular weight of 597.67 g/mol, XLogP of 4.33, 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]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-6-oxo-3H-pyridine-3-carboxamide is sourced from PubChem (CID 164608216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).