(3R,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C18H22N6O — CID 120938193

IUPAC(3R,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCn1cc([C@H]2CNC[C@@H]2C(=O)NCCc2nc3ccccc3[nH]2)cn1
InChIInChI=1S/C18H22N6O/c1-24-11-12(8-21-24)13-9-19-10-14(13)18(25)20-7-6-17-22-15-4-2-3-5-16(15)23-17/h2-5,8,11,13-14,19H,6-7,9-10H2,1H3,(H,20,25)(H,22,23)/t13-,14+/m1/s1
InChIKeyPBOWIJBZRDMDNF-KGLIPLIRSA-N
MW338.42 g/mol
LogP0.96
Rot. Bonds5

About (3R,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

(3R,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120938193) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is (3R,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120938193
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name(3R,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCn1cc([C@H]2CNC[C@@H]2C(=O)NCCc2nc3ccccc3[nH]2)cn1
InChIInChI=1S/C18H22N6O/c1-24-11-12(8-21-24)13-9-19-10-14(13)18(25)20-7-6-17-22-15-4-2-3-5-16(15)23-17/h2-5,8,11,13-14,19H,6-7,9-10H2,1H3,(H,20,25)(H,22,23)/t13-,14+/m1/s1
InChIKeyPBOWIJBZRDMDNF-KGLIPLIRSA-N
XLogP0.96
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
CID 124564619
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-propylpyrrolidine-3-carboxamide
CID 120917720
(3R,4S)-N-[2-(2-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919103
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(2-nitrophenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120934969
cis-(1R,2S)-N-(1H-benzimidazol-2-yl)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 95049896
N-[2-(1H-benzimidazol-2-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 43229191
(3R,4S)-N-[2-(4-methoxyphenoxy)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919955
trans-(1R,2R)-N-[3-(1H-benzimidazol-2-yl)propyl]-2-methylcyclopropane-1-carboxamide
CID 29303561
(3R,4S)-N-[2-(4-fluoro-2-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120936507
(1S,2R,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 98680037
1-acetyl-N-[2-(1H-benzimidazol-2-yl)ethyl]piperidine-4-carboxamide
CID 110741848
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxamide
CID 120940510

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120938193) is (3R,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is Cn1cc([C@H]2CNC[C@@H]2C(=O)NCCc2nc3ccccc3[nH]2)cn1.
What is the InChIKey of (3R,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is PBOWIJBZRDMDNF-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H22N6O/c1-24-11-12(8-21-24)13-9-19-10-14(13)18(25)20-7-6-17-22-15-4-2-3-5-16(15)23-17/h2-5,8,11,13-14,19H,6-7,9-10H2,1H3,(H,20,25)(H,22,23)/t13-,14+/m1/s1.
What are the key properties of (3R,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 338.42 g/mol, XLogP of 0.96, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120938193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).