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

C32H37N7O2 — CID 44512058

IUPAC6-cyano-N-[(3R)-3-[4-[N-[(6-cyano-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
SMILESCOc1ccc(N(Cc2cccc(C#N)n2)C2CCN([C@H](C)CCNC(=O)c3c(C)cc(C#N)nc3C)CC2)cc1
InChIInChI=1S/C32H37N7O2/c1-22-18-27(20-34)36-24(3)31(22)32(40)35-15-12-23(2)38-16-13-29(14-17-38)39(28-8-10-30(41-4)11-9-28)21-26-7-5-6-25(19-33)37-26/h5-11,18,23,29H,12-17,21H2,1-4H3,(H,35,40)/t23-/m1/s1
InChIKeyMETOGXWLPCJVRQ-HSZRJFAPSA-N
MW551.70 g/mol
LogP4.53
Rot. Bonds10

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

6-cyano-N-[(3R)-3-[4-[N-[(6-cyano-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide (PubChem CID 44512058) has the molecular formula C32H37N7O2 and a molecular weight of 551.70 g/mol. Its IUPAC name is 6-cyano-N-[(3R)-3-[4-[N-[(6-cyano-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-cyano-N-[(3R)-3-[4-[N-[(6-cyano-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
PubChem CID44512058
Molecular FormulaC32H37N7O2
Molecular Weight551.70 g/mol
Exact Mass551.30
IUPAC Name6-cyano-N-[(3R)-3-[4-[N-[(6-cyano-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
SMILESCOc1ccc(N(Cc2cccc(C#N)n2)C2CCN([C@H](C)CCNC(=O)c3c(C)cc(C#N)nc3C)CC2)cc1
InChIInChI=1S/C32H37N7O2/c1-22-18-27(20-34)36-24(3)31(22)32(40)35-15-12-23(2)38-16-13-29(14-17-38)39(28-8-10-30(41-4)11-9-28)21-26-7-5-6-25(19-33)37-26/h5-11,18,23,29H,12-17,21H2,1-4H3,(H,35,40)/t23-/m1/s1
InChIKeyMETOGXWLPCJVRQ-HSZRJFAPSA-N
XLogP4.53
TPSA118.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.70
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-cyano-N-[(3R)-3-[4-[N-[(6-cyano-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
The IUPAC name of 6-cyano-N-[(3R)-3-[4-[N-[(6-cyano-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide (CID 44512058) is 6-cyano-N-[(3R)-3-[4-[N-[(6-cyano-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide.
What is the SMILES notation for 6-cyano-N-[(3R)-3-[4-[N-[(6-cyano-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
The canonical SMILES for 6-cyano-N-[(3R)-3-[4-[N-[(6-cyano-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide is COc1ccc(N(Cc2cccc(C#N)n2)C2CCN([C@H](C)CCNC(=O)c3c(C)cc(C#N)nc3C)CC2)cc1.
What is the InChIKey of 6-cyano-N-[(3R)-3-[4-[N-[(6-cyano-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
The InChIKey is METOGXWLPCJVRQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H37N7O2/c1-22-18-27(20-34)36-24(3)31(22)32(40)35-15-12-23(2)38-16-13-29(14-17-38)39(28-8-10-30(41-4)11-9-28)21-26-7-5-6-25(19-33)37-26/h5-11,18,23,29H,12-17,21H2,1-4H3,(H,35,40)/t23-/m1/s1.
What are the key properties of 6-cyano-N-[(3R)-3-[4-[N-[(6-cyano-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
6-cyano-N-[(3R)-3-[4-[N-[(6-cyano-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide has a molecular weight of 551.70 g/mol, XLogP of 4.53, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-N-[(3R)-3-[4-[N-[(6-cyano-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 44512058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).