4-[(4R)-4-[methyl(pyridin-2-ylmethyl)amino]azepane-1-carbonyl]-1H-pyrrole-2-carbonitrile

C19H23N5O — CID 129474241

IUPAC4-[(4R)-4-[methyl(pyridin-2-ylmethyl)amino]azepane-1-carbonyl]-1H-pyrrole-2-carbonitrile
SMILESCN(Cc1ccccn1)[C@@H]1CCCN(C(=O)c2c[nH]c(C#N)c2)CC1
InChIInChI=1S/C19H23N5O/c1-23(14-16-5-2-3-8-21-16)18-6-4-9-24(10-7-18)19(25)15-11-17(12-20)22-13-15/h2-3,5,8,11,13,18,22H,4,6-7,9-10,14H2,1H3/t18-/m1/s1
InChIKeyCCJDYWBSEKAGNL-GOSISDBHSA-N
MW337.43 g/mol
LogP2.41
Rot. Bonds4

About 4-[(4R)-4-[methyl(pyridin-2-ylmethyl)amino]azepane-1-carbonyl]-1H-pyrrole-2-carbonitrile

4-[(4R)-4-[methyl(pyridin-2-ylmethyl)amino]azepane-1-carbonyl]-1H-pyrrole-2-carbonitrile (PubChem CID 129474241) has the molecular formula C19H23N5O and a molecular weight of 337.43 g/mol. Its IUPAC name is 4-[(4R)-4-[methyl(pyridin-2-ylmethyl)amino]azepane-1-carbonyl]-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[(4R)-4-[methyl(pyridin-2-ylmethyl)amino]azepane-1-carbonyl]-1H-pyrrole-2-carbonitrile
PubChem CID129474241
Molecular FormulaC19H23N5O
Molecular Weight337.43 g/mol
Exact Mass337.19
IUPAC Name4-[(4R)-4-[methyl(pyridin-2-ylmethyl)amino]azepane-1-carbonyl]-1H-pyrrole-2-carbonitrile
SMILESCN(Cc1ccccn1)[C@@H]1CCCN(C(=O)c2c[nH]c(C#N)c2)CC1
InChIInChI=1S/C19H23N5O/c1-23(14-16-5-2-3-8-21-16)18-6-4-9-24(10-7-18)19(25)15-11-17(12-20)22-13-15/h2-3,5,8,11,13,18,22H,4,6-7,9-10,14H2,1H3/t18-/m1/s1
InChIKeyCCJDYWBSEKAGNL-GOSISDBHSA-N
XLogP2.41
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-4-[methyl(pyridin-2-ylmethyl)amino]azepane-1-carbonyl]-1H-pyrrole-2-carbonitrile?
The IUPAC name of 4-[(4R)-4-[methyl(pyridin-2-ylmethyl)amino]azepane-1-carbonyl]-1H-pyrrole-2-carbonitrile (CID 129474241) is 4-[(4R)-4-[methyl(pyridin-2-ylmethyl)amino]azepane-1-carbonyl]-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 4-[(4R)-4-[methyl(pyridin-2-ylmethyl)amino]azepane-1-carbonyl]-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 4-[(4R)-4-[methyl(pyridin-2-ylmethyl)amino]azepane-1-carbonyl]-1H-pyrrole-2-carbonitrile is CN(Cc1ccccn1)[C@@H]1CCCN(C(=O)c2c[nH]c(C#N)c2)CC1.
What is the InChIKey of 4-[(4R)-4-[methyl(pyridin-2-ylmethyl)amino]azepane-1-carbonyl]-1H-pyrrole-2-carbonitrile?
The InChIKey is CCJDYWBSEKAGNL-GOSISDBHSA-N. The full InChI is InChI=1S/C19H23N5O/c1-23(14-16-5-2-3-8-21-16)18-6-4-9-24(10-7-18)19(25)15-11-17(12-20)22-13-15/h2-3,5,8,11,13,18,22H,4,6-7,9-10,14H2,1H3/t18-/m1/s1.
What are the key properties of 4-[(4R)-4-[methyl(pyridin-2-ylmethyl)amino]azepane-1-carbonyl]-1H-pyrrole-2-carbonitrile?
4-[(4R)-4-[methyl(pyridin-2-ylmethyl)amino]azepane-1-carbonyl]-1H-pyrrole-2-carbonitrile has a molecular weight of 337.43 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-4-[methyl(pyridin-2-ylmethyl)amino]azepane-1-carbonyl]-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 129474241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).