(3R)-3-anilino-N-(4-chloro-2-pyrrol-1-ylphenyl)pyrrolidine-1-carboxamide

C21H21ClN4O — CID 99806472

IUPAC(3R)-3-anilino-N-(4-chloro-2-pyrrol-1-ylphenyl)pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1-n1cccc1)N1CC[C@@H](Nc2ccccc2)C1
InChIInChI=1S/C21H21ClN4O/c22-16-8-9-19(20(14-16)25-11-4-5-12-25)24-21(27)26-13-10-18(15-26)23-17-6-2-1-3-7-17/h1-9,11-12,14,18,23H,10,13,15H2,(H,24,27)/t18-/m1/s1
InChIKeyLXVLLVFFGKZGKI-GOSISDBHSA-N
MW380.88 g/mol
LogP4.85
Rot. Bonds4

About (3R)-3-anilino-N-(4-chloro-2-pyrrol-1-ylphenyl)pyrrolidine-1-carboxamide

(3R)-3-anilino-N-(4-chloro-2-pyrrol-1-ylphenyl)pyrrolidine-1-carboxamide (PubChem CID 99806472) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is (3R)-3-anilino-N-(4-chloro-2-pyrrol-1-ylphenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-anilino-N-(4-chloro-2-pyrrol-1-ylphenyl)pyrrolidine-1-carboxamide
PubChem CID99806472
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC Name(3R)-3-anilino-N-(4-chloro-2-pyrrol-1-ylphenyl)pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1-n1cccc1)N1CC[C@@H](Nc2ccccc2)C1
InChIInChI=1S/C21H21ClN4O/c22-16-8-9-19(20(14-16)25-11-4-5-12-25)24-21(27)26-13-10-18(15-26)23-17-6-2-1-3-7-17/h1-9,11-12,14,18,23H,10,13,15H2,(H,24,27)/t18-/m1/s1
InChIKeyLXVLLVFFGKZGKI-GOSISDBHSA-N
XLogP4.85
TPSA49.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-anilino-N-(4-chloro-2-pyrrol-1-ylphenyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3R)-3-anilino-N-(4-chloro-2-pyrrol-1-ylphenyl)pyrrolidine-1-carboxamide (CID 99806472) is (3R)-3-anilino-N-(4-chloro-2-pyrrol-1-ylphenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R)-3-anilino-N-(4-chloro-2-pyrrol-1-ylphenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3R)-3-anilino-N-(4-chloro-2-pyrrol-1-ylphenyl)pyrrolidine-1-carboxamide is O=C(Nc1ccc(Cl)cc1-n1cccc1)N1CC[C@@H](Nc2ccccc2)C1.
What is the InChIKey of (3R)-3-anilino-N-(4-chloro-2-pyrrol-1-ylphenyl)pyrrolidine-1-carboxamide?
The InChIKey is LXVLLVFFGKZGKI-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21ClN4O/c22-16-8-9-19(20(14-16)25-11-4-5-12-25)24-21(27)26-13-10-18(15-26)23-17-6-2-1-3-7-17/h1-9,11-12,14,18,23H,10,13,15H2,(H,24,27)/t18-/m1/s1.
What are the key properties of (3R)-3-anilino-N-(4-chloro-2-pyrrol-1-ylphenyl)pyrrolidine-1-carboxamide?
(3R)-3-anilino-N-(4-chloro-2-pyrrol-1-ylphenyl)pyrrolidine-1-carboxamide has a molecular weight of 380.88 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-anilino-N-(4-chloro-2-pyrrol-1-ylphenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 99806472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).