5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[(3S,4R)-3-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]pyridine-2-carboxamide

C29H32F2N6O2 — CID 66710307

IUPAC5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[(3S,4R)-3-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]pyridine-2-carboxamide
SMILESO=C(N[C@@H]1CCN(Cc2ccncc2)C[C@@H]1F)c1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C29H32F2N6O2/c30-24-4-1-21(2-5-24)18-35-13-15-37(16-14-35)29(39)23-3-6-27(33-17-23)28(38)34-26-9-12-36(20-25(26)31)19-22-7-10-32-11-8-22/h1-8,10-11,17,25-26H,9,12-16,18-20H2,(H,34,38)/t25-,26+/m0/s1
InChIKeyKMRPXMWIZLSCAG-IZZNHLLZSA-N
MW534.61 g/mol
LogP2.92
Rot. Bonds7

About 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[(3S,4R)-3-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]pyridine-2-carboxamide

5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[(3S,4R)-3-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]pyridine-2-carboxamide (PubChem CID 66710307) has the molecular formula C29H32F2N6O2 and a molecular weight of 534.61 g/mol. Its IUPAC name is 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[(3S,4R)-3-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[(3S,4R)-3-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]pyridine-2-carboxamide
PubChem CID66710307
Molecular FormulaC29H32F2N6O2
Molecular Weight534.61 g/mol
Exact Mass534.26
IUPAC Name5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[(3S,4R)-3-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]pyridine-2-carboxamide
SMILESO=C(N[C@@H]1CCN(Cc2ccncc2)C[C@@H]1F)c1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C29H32F2N6O2/c30-24-4-1-21(2-5-24)18-35-13-15-37(16-14-35)29(39)23-3-6-27(33-17-23)28(38)34-26-9-12-36(20-25(26)31)19-22-7-10-32-11-8-22/h1-8,10-11,17,25-26H,9,12-16,18-20H2,(H,34,38)/t25-,26+/m0/s1
InChIKeyKMRPXMWIZLSCAG-IZZNHLLZSA-N
XLogP2.92
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[(3S,4R)-3-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]pyridine-2-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 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[(3S,4R)-3-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]pyridine-2-carboxamide?
The IUPAC name of 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[(3S,4R)-3-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]pyridine-2-carboxamide (CID 66710307) is 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[(3S,4R)-3-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[(3S,4R)-3-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]pyridine-2-carboxamide?
The canonical SMILES for 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[(3S,4R)-3-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]pyridine-2-carboxamide is O=C(N[C@@H]1CCN(Cc2ccncc2)C[C@@H]1F)c1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cn1.
What is the InChIKey of 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[(3S,4R)-3-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]pyridine-2-carboxamide?
The InChIKey is KMRPXMWIZLSCAG-IZZNHLLZSA-N. The full InChI is InChI=1S/C29H32F2N6O2/c30-24-4-1-21(2-5-24)18-35-13-15-37(16-14-35)29(39)23-3-6-27(33-17-23)28(38)34-26-9-12-36(20-25(26)31)19-22-7-10-32-11-8-22/h1-8,10-11,17,25-26H,9,12-16,18-20H2,(H,34,38)/t25-,26+/m0/s1.
What are the key properties of 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[(3S,4R)-3-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]pyridine-2-carboxamide?
5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[(3S,4R)-3-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]pyridine-2-carboxamide has a molecular weight of 534.61 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[(3S,4R)-3-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 66710307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).