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

C31H38N6O — CID 57394058

IUPAC6-cyano-2,4-dimethyl-N-[(3R)-3-[4-[N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESCc1ccncc1CN(c1ccccc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(C#N)nc2C)CC1
InChIInChI=1S/C31H38N6O/c1-22-10-14-33-20-26(22)21-37(28-8-6-5-7-9-28)29-12-16-36(17-13-29)24(3)11-15-34-31(38)30-23(2)18-27(19-32)35-25(30)4/h5-10,14,18,20,24,29H,11-13,15-17,21H2,1-4H3,(H,34,38)/t24-/m1/s1
InChIKeyDYJCSLZMCKQHEK-XMMPIXPASA-N
MW510.69 g/mol
LogP4.95
Rot. Bonds9

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

6-cyano-2,4-dimethyl-N-[(3R)-3-[4-[N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]pyridine-3-carboxamide (PubChem CID 57394058) has the molecular formula C31H38N6O and a molecular weight of 510.69 g/mol. Its IUPAC name is 6-cyano-2,4-dimethyl-N-[(3R)-3-[4-[N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-cyano-2,4-dimethyl-N-[(3R)-3-[4-[N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]pyridine-3-carboxamide
PubChem CID57394058
Molecular FormulaC31H38N6O
Molecular Weight510.69 g/mol
Exact Mass510.31
IUPAC Name6-cyano-2,4-dimethyl-N-[(3R)-3-[4-[N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESCc1ccncc1CN(c1ccccc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(C#N)nc2C)CC1
InChIInChI=1S/C31H38N6O/c1-22-10-14-33-20-26(22)21-37(28-8-6-5-7-9-28)29-12-16-36(17-13-29)24(3)11-15-34-31(38)30-23(2)18-27(19-32)35-25(30)4/h5-10,14,18,20,24,29H,11-13,15-17,21H2,1-4H3,(H,34,38)/t24-/m1/s1
InChIKeyDYJCSLZMCKQHEK-XMMPIXPASA-N
XLogP4.95
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.69
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-cyano-2,4-dimethyl-N-[(3R)-3-[4-[N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The IUPAC name of 6-cyano-2,4-dimethyl-N-[(3R)-3-[4-[N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]pyridine-3-carboxamide (CID 57394058) is 6-cyano-2,4-dimethyl-N-[(3R)-3-[4-[N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-cyano-2,4-dimethyl-N-[(3R)-3-[4-[N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The canonical SMILES for 6-cyano-2,4-dimethyl-N-[(3R)-3-[4-[N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]pyridine-3-carboxamide is Cc1ccncc1CN(c1ccccc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(C#N)nc2C)CC1.
What is the InChIKey of 6-cyano-2,4-dimethyl-N-[(3R)-3-[4-[N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The InChIKey is DYJCSLZMCKQHEK-XMMPIXPASA-N. The full InChI is InChI=1S/C31H38N6O/c1-22-10-14-33-20-26(22)21-37(28-8-6-5-7-9-28)29-12-16-36(17-13-29)24(3)11-15-34-31(38)30-23(2)18-27(19-32)35-25(30)4/h5-10,14,18,20,24,29H,11-13,15-17,21H2,1-4H3,(H,34,38)/t24-/m1/s1.
What are the key properties of 6-cyano-2,4-dimethyl-N-[(3R)-3-[4-[N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
6-cyano-2,4-dimethyl-N-[(3R)-3-[4-[N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]pyridine-3-carboxamide has a molecular weight of 510.69 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-2,4-dimethyl-N-[(3R)-3-[4-[N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]pyridine-3-carboxamide is sourced from PubChem (CID 57394058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).