N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-cyanophenyl)-1H-pyrrole-2-carboxamide

C18H18N4O — CID 70026101

IUPACN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-cyanophenyl)-1H-pyrrole-2-carboxamide
SMILESN#Cc1ccccc1-c1ccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2N3)[nH]1
InChIInChI=1S/C18H18N4O/c19-10-11-3-1-2-4-13(11)14-7-8-16(21-14)18(23)22-17-9-12-5-6-15(17)20-12/h1-4,7-8,12,15,17,20-21H,5-6,9H2,(H,22,23)/t12-,15+,17-/m1/s1
InChIKeyNRPHFEAAWGHSNL-ISTRZQFTSA-N
MW306.37 g/mol
LogP2.18
Rot. Bonds3

About N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-cyanophenyl)-1H-pyrrole-2-carboxamide

N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-cyanophenyl)-1H-pyrrole-2-carboxamide (PubChem CID 70026101) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-cyanophenyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-cyanophenyl)-1H-pyrrole-2-carboxamide
PubChem CID70026101
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-cyanophenyl)-1H-pyrrole-2-carboxamide
SMILESN#Cc1ccccc1-c1ccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2N3)[nH]1
InChIInChI=1S/C18H18N4O/c19-10-11-3-1-2-4-13(11)14-7-8-16(21-14)18(23)22-17-9-12-5-6-15(17)20-12/h1-4,7-8,12,15,17,20-21H,5-6,9H2,(H,22,23)/t12-,15+,17-/m1/s1
InChIKeyNRPHFEAAWGHSNL-ISTRZQFTSA-N
XLogP2.18
TPSA80.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-cyanophenyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-cyanophenyl)-1H-pyrrole-2-carboxamide (CID 70026101) is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-cyanophenyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-cyanophenyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-cyanophenyl)-1H-pyrrole-2-carboxamide is N#Cc1ccccc1-c1ccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2N3)[nH]1.
What is the InChIKey of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-cyanophenyl)-1H-pyrrole-2-carboxamide?
The InChIKey is NRPHFEAAWGHSNL-ISTRZQFTSA-N. The full InChI is InChI=1S/C18H18N4O/c19-10-11-3-1-2-4-13(11)14-7-8-16(21-14)18(23)22-17-9-12-5-6-15(17)20-12/h1-4,7-8,12,15,17,20-21H,5-6,9H2,(H,22,23)/t12-,15+,17-/m1/s1.
What are the key properties of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-cyanophenyl)-1H-pyrrole-2-carboxamide?
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-cyanophenyl)-1H-pyrrole-2-carboxamide has a molecular weight of 306.37 g/mol, XLogP of 2.18, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-cyanophenyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 70026101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).