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

C29H32F3N7OS — CID 138551673

IUPACN-[5-[1-(5-cyano-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-1,2-dihydropyridine-5-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(C3=CCCN(c4ncc(C#N)s4)C3)cc2NC(=O)C2=CNCC=C2C(F)F)C[C@H](C)N1C
InChIInChI=1S/C29H32F3N7OS/c1-17-14-39(15-18(2)37(17)3)26-10-24(30)22(19-5-4-8-38(16-19)29-35-12-20(11-33)41-29)9-25(26)36-28(40)23-13-34-7-6-21(23)27(31)32/h5-6,9-10,12-13,17-18,27,34H,4,7-8,14-16H2,1-3H3,(H,36,40)/t17-,18+
InChIKeyOZDAWFXKTXRKGM-HDICACEKSA-N
MW583.68 g/mol
LogP4.59
Rot. Bonds6

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

N-[5-[1-(5-cyano-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-1,2-dihydropyridine-5-carboxamide (PubChem CID 138551673) has the molecular formula C29H32F3N7OS and a molecular weight of 583.68 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-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-1,2-dihydropyridine-5-carboxamide.

Molecular Properties

Compound NameN-[5-[1-(5-cyano-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-1,2-dihydropyridine-5-carboxamide
PubChem CID138551673
Molecular FormulaC29H32F3N7OS
Molecular Weight583.68 g/mol
Exact Mass583.23
IUPAC NameN-[5-[1-(5-cyano-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-1,2-dihydropyridine-5-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(C3=CCCN(c4ncc(C#N)s4)C3)cc2NC(=O)C2=CNCC=C2C(F)F)C[C@H](C)N1C
InChIInChI=1S/C29H32F3N7OS/c1-17-14-39(15-18(2)37(17)3)26-10-24(30)22(19-5-4-8-38(16-19)29-35-12-20(11-33)41-29)9-25(26)36-28(40)23-13-34-7-6-21(23)27(31)32/h5-6,9-10,12-13,17-18,27,34H,4,7-8,14-16H2,1-3H3,(H,36,40)/t17-,18+
InChIKeyOZDAWFXKTXRKGM-HDICACEKSA-N
XLogP4.59
TPSA87.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.68
LogP ≤ 54.59
H-Bond Donors ≤ 52
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]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-1,2-dihydropyridine-5-carboxamide with MolForge

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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-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-1,2-dihydropyridine-5-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-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-1,2-dihydropyridine-5-carboxamide (CID 138551673) is N-[5-[1-(5-cyano-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-1,2-dihydropyridine-5-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-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-1,2-dihydropyridine-5-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-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-1,2-dihydropyridine-5-carboxamide is C[C@@H]1CN(c2cc(F)c(C3=CCCN(c4ncc(C#N)s4)C3)cc2NC(=O)C2=CNCC=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-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-1,2-dihydropyridine-5-carboxamide?
The InChIKey is OZDAWFXKTXRKGM-HDICACEKSA-N. The full InChI is InChI=1S/C29H32F3N7OS/c1-17-14-39(15-18(2)37(17)3)26-10-24(30)22(19-5-4-8-38(16-19)29-35-12-20(11-33)41-29)9-25(26)36-28(40)23-13-34-7-6-21(23)27(31)32/h5-6,9-10,12-13,17-18,27,34H,4,7-8,14-16H2,1-3H3,(H,36,40)/t17-,18+.
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-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-1,2-dihydropyridine-5-carboxamide?
N-[5-[1-(5-cyano-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-1,2-dihydropyridine-5-carboxamide has a molecular weight of 583.68 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 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-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-1,2-dihydropyridine-5-carboxamide is sourced from PubChem (CID 138551673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).