N-[(3R)-3-[4-[N-[(6-cyano-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide

C31H37FN6O2 — CID 44512001

IUPACN-[(3R)-3-[4-[N-[(6-cyano-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide
SMILESCOc1ccc(N(Cc2cccc(C#N)n2)C2CCN([C@H](C)CCNC(=O)c3c(C)cc(F)nc3C)CC2)cc1
InChIInChI=1S/C31H37FN6O2/c1-21-18-29(32)35-23(3)30(21)31(39)34-15-12-22(2)37-16-13-27(14-17-37)38(26-8-10-28(40-4)11-9-26)20-25-7-5-6-24(19-33)36-25/h5-11,18,22,27H,12-17,20H2,1-4H3,(H,34,39)/t22-/m1/s1
InChIKeyGQCGTFZJPSNMME-JOCHJYFZSA-N
MW544.68 g/mol
LogP4.79
Rot. Bonds10

About N-[(3R)-3-[4-[N-[(6-cyano-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide

N-[(3R)-3-[4-[N-[(6-cyano-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide (PubChem CID 44512001) has the molecular formula C31H37FN6O2 and a molecular weight of 544.68 g/mol. Its IUPAC name is N-[(3R)-3-[4-[N-[(6-cyano-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3R)-3-[4-[N-[(6-cyano-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide
PubChem CID44512001
Molecular FormulaC31H37FN6O2
Molecular Weight544.68 g/mol
Exact Mass544.30
IUPAC NameN-[(3R)-3-[4-[N-[(6-cyano-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide
SMILESCOc1ccc(N(Cc2cccc(C#N)n2)C2CCN([C@H](C)CCNC(=O)c3c(C)cc(F)nc3C)CC2)cc1
InChIInChI=1S/C31H37FN6O2/c1-21-18-29(32)35-23(3)30(21)31(39)34-15-12-22(2)37-16-13-27(14-17-37)38(26-8-10-28(40-4)11-9-26)20-25-7-5-6-24(19-33)36-25/h5-11,18,22,27H,12-17,20H2,1-4H3,(H,34,39)/t22-/m1/s1
InChIKeyGQCGTFZJPSNMME-JOCHJYFZSA-N
XLogP4.79
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.68
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-[4-[N-[(6-cyano-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide?
The IUPAC name of N-[(3R)-3-[4-[N-[(6-cyano-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide (CID 44512001) is N-[(3R)-3-[4-[N-[(6-cyano-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide.
What is the SMILES notation for N-[(3R)-3-[4-[N-[(6-cyano-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide?
The canonical SMILES for N-[(3R)-3-[4-[N-[(6-cyano-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide is COc1ccc(N(Cc2cccc(C#N)n2)C2CCN([C@H](C)CCNC(=O)c3c(C)cc(F)nc3C)CC2)cc1.
What is the InChIKey of N-[(3R)-3-[4-[N-[(6-cyano-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide?
The InChIKey is GQCGTFZJPSNMME-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H37FN6O2/c1-21-18-29(32)35-23(3)30(21)31(39)34-15-12-22(2)37-16-13-27(14-17-37)38(26-8-10-28(40-4)11-9-26)20-25-7-5-6-24(19-33)36-25/h5-11,18,22,27H,12-17,20H2,1-4H3,(H,34,39)/t22-/m1/s1.
What are the key properties of N-[(3R)-3-[4-[N-[(6-cyano-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide?
N-[(3R)-3-[4-[N-[(6-cyano-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide has a molecular weight of 544.68 g/mol, XLogP of 4.79, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-[4-[N-[(6-cyano-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 44512001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).