5-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide

About 5-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide

5-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide (PubChem CID 140534969) has the molecular formula C25H32FN5O2S and a molecular weight of 485.63 g/mol. Its IUPAC name is 5-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name	5-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide
PubChem CID	140534969
Molecular Formula	C25H32FN5O2S
Molecular Weight	485.63 g/mol
Exact Mass	485.23
IUPAC Name	5-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide
SMILES	Cc1nc(F)c(CC[C@@H](C)N2CCC(N(Cc3ccsc3)C(=O)CC#N)CC2)c(C)c1C(N)=O
InChI	InChI=1S/C25H32FN5O2S/c1-16(4-5-21-17(2)23(25(28)33)18(3)29-24(21)26)30-11-7-20(8-12-30)31(22(32)6-10-27)14-19-9-13-34-15-19/h9,13,15-16,20H,4-8,11-12,14H2,1-3H3,(H2,28,33)/t16-/m1/s1
InChIKey	GXHAVUUHFWGDCI-MRXNPFEDSA-N
XLogP	3.73
TPSA	103.32 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide?

The IUPAC name of 5-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide (CID 140534969) is 5-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide.

What is the SMILES notation for 5-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide?

The canonical SMILES for 5-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide is Cc1nc(F)c(CC[C@@H](C)N2CCC(N(Cc3ccsc3)C(=O)CC#N)CC2)c(C)c1C(N)=O.

What is the InChIKey of 5-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide?

The InChIKey is GXHAVUUHFWGDCI-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H32FN5O2S/c1-16(4-5-21-17(2)23(25(28)33)18(3)29-24(21)26)30-11-7-20(8-12-30)31(22(32)6-10-27)14-19-9-13-34-15-19/h9,13,15-16,20H,4-8,11-12,14H2,1-3H3,(H2,28,33)/t16-/m1/s1.

What are the key properties of 5-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide?

5-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide has a molecular weight of 485.63 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 140534969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).