6-cyano-N-[(3R)-1-[(4-cyanophenyl)-[4-[methyl(propan-2-yl)amino]phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide

C29H30N6O — CID 67436469

IUPAC6-cyano-N-[(3R)-1-[(4-cyanophenyl)-[4-[methyl(propan-2-yl)amino]phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide
SMILESCC(C)N(C)c1ccc(C(c2ccc(C#N)cc2)N2CC[C@@H](NC(=O)c3ccc(C#N)nc3)C2)cc1
InChIInChI=1S/C29H30N6O/c1-20(2)34(3)27-12-9-23(10-13-27)28(22-6-4-21(16-30)5-7-22)35-15-14-26(19-35)33-29(36)24-8-11-25(17-31)32-18-24/h4-13,18,20,26,28H,14-15,19H2,1-3H3,(H,33,36)/t26-,28?/m1/s1
InChIKeyDCUFJGXIGDZKCK-HSLSYKTRSA-N
MW478.60 g/mol
LogP4.26
Rot. Bonds7

About 6-cyano-N-[(3R)-1-[(4-cyanophenyl)-[4-[methyl(propan-2-yl)amino]phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide

6-cyano-N-[(3R)-1-[(4-cyanophenyl)-[4-[methyl(propan-2-yl)amino]phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide (PubChem CID 67436469) has the molecular formula C29H30N6O and a molecular weight of 478.60 g/mol. Its IUPAC name is 6-cyano-N-[(3R)-1-[(4-cyanophenyl)-[4-[methyl(propan-2-yl)amino]phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-cyano-N-[(3R)-1-[(4-cyanophenyl)-[4-[methyl(propan-2-yl)amino]phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide
PubChem CID67436469
Molecular FormulaC29H30N6O
Molecular Weight478.60 g/mol
Exact Mass478.25
IUPAC Name6-cyano-N-[(3R)-1-[(4-cyanophenyl)-[4-[methyl(propan-2-yl)amino]phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide
SMILESCC(C)N(C)c1ccc(C(c2ccc(C#N)cc2)N2CC[C@@H](NC(=O)c3ccc(C#N)nc3)C2)cc1
InChIInChI=1S/C29H30N6O/c1-20(2)34(3)27-12-9-23(10-13-27)28(22-6-4-21(16-30)5-7-22)35-15-14-26(19-35)33-29(36)24-8-11-25(17-31)32-18-24/h4-13,18,20,26,28H,14-15,19H2,1-3H3,(H,33,36)/t26-,28?/m1/s1
InChIKeyDCUFJGXIGDZKCK-HSLSYKTRSA-N
XLogP4.26
TPSA96.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-cyano-N-[(3R)-1-[(4-cyanophenyl)-[4-[methyl(propan-2-yl)amino]phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide?
The IUPAC name of 6-cyano-N-[(3R)-1-[(4-cyanophenyl)-[4-[methyl(propan-2-yl)amino]phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide (CID 67436469) is 6-cyano-N-[(3R)-1-[(4-cyanophenyl)-[4-[methyl(propan-2-yl)amino]phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-cyano-N-[(3R)-1-[(4-cyanophenyl)-[4-[methyl(propan-2-yl)amino]phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-cyano-N-[(3R)-1-[(4-cyanophenyl)-[4-[methyl(propan-2-yl)amino]phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide is CC(C)N(C)c1ccc(C(c2ccc(C#N)cc2)N2CC[C@@H](NC(=O)c3ccc(C#N)nc3)C2)cc1.
What is the InChIKey of 6-cyano-N-[(3R)-1-[(4-cyanophenyl)-[4-[methyl(propan-2-yl)amino]phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide?
The InChIKey is DCUFJGXIGDZKCK-HSLSYKTRSA-N. The full InChI is InChI=1S/C29H30N6O/c1-20(2)34(3)27-12-9-23(10-13-27)28(22-6-4-21(16-30)5-7-22)35-15-14-26(19-35)33-29(36)24-8-11-25(17-31)32-18-24/h4-13,18,20,26,28H,14-15,19H2,1-3H3,(H,33,36)/t26-,28?/m1/s1.
What are the key properties of 6-cyano-N-[(3R)-1-[(4-cyanophenyl)-[4-[methyl(propan-2-yl)amino]phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide?
6-cyano-N-[(3R)-1-[(4-cyanophenyl)-[4-[methyl(propan-2-yl)amino]phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide has a molecular weight of 478.60 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-N-[(3R)-1-[(4-cyanophenyl)-[4-[methyl(propan-2-yl)amino]phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 67436469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).