(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[4-(pyridine-4-carbonyl)-1H-pyrrole-2-carbonyl]pyrrolidine-2-carboxamide

C24H24ClN5O3 — CID 118490996

IUPAC(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[4-(pyridine-4-carbonyl)-1H-pyrrole-2-carbonyl]pyrrolidine-2-carboxamide
SMILESNCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)c1cc(C(=O)c2ccncc2)c[nH]1
InChIInChI=1S/C24H24ClN5O3/c25-19-4-3-16(12-26)17(10-19)13-29-23(32)21-2-1-9-30(21)24(33)20-11-18(14-28-20)22(31)15-5-7-27-8-6-15/h3-8,10-11,14,21,28H,1-2,9,12-13,26H2,(H,29,32)/t21-/m0/s1
InChIKeyVUDYSOUAHDWFRD-NRFANRHFSA-N
MW465.94 g/mol
LogP2.67
Rot. Bonds7

About (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[4-(pyridine-4-carbonyl)-1H-pyrrole-2-carbonyl]pyrrolidine-2-carboxamide

(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[4-(pyridine-4-carbonyl)-1H-pyrrole-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 118490996) has the molecular formula C24H24ClN5O3 and a molecular weight of 465.94 g/mol. Its IUPAC name is (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[4-(pyridine-4-carbonyl)-1H-pyrrole-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[4-(pyridine-4-carbonyl)-1H-pyrrole-2-carbonyl]pyrrolidine-2-carboxamide
PubChem CID118490996
Molecular FormulaC24H24ClN5O3
Molecular Weight465.94 g/mol
Exact Mass465.16
IUPAC Name(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[4-(pyridine-4-carbonyl)-1H-pyrrole-2-carbonyl]pyrrolidine-2-carboxamide
SMILESNCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)c1cc(C(=O)c2ccncc2)c[nH]1
InChIInChI=1S/C24H24ClN5O3/c25-19-4-3-16(12-26)17(10-19)13-29-23(32)21-2-1-9-30(21)24(33)20-11-18(14-28-20)22(31)15-5-7-27-8-6-15/h3-8,10-11,14,21,28H,1-2,9,12-13,26H2,(H,29,32)/t21-/m0/s1
InChIKeyVUDYSOUAHDWFRD-NRFANRHFSA-N
XLogP2.67
TPSA121.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.94
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[4-(pyridine-4-carbonyl)-1H-pyrrole-2-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[4-(pyridine-4-carbonyl)-1H-pyrrole-2-carbonyl]pyrrolidine-2-carboxamide (CID 118490996) is (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[4-(pyridine-4-carbonyl)-1H-pyrrole-2-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[4-(pyridine-4-carbonyl)-1H-pyrrole-2-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[4-(pyridine-4-carbonyl)-1H-pyrrole-2-carbonyl]pyrrolidine-2-carboxamide is NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)c1cc(C(=O)c2ccncc2)c[nH]1.
What is the InChIKey of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[4-(pyridine-4-carbonyl)-1H-pyrrole-2-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is VUDYSOUAHDWFRD-NRFANRHFSA-N. The full InChI is InChI=1S/C24H24ClN5O3/c25-19-4-3-16(12-26)17(10-19)13-29-23(32)21-2-1-9-30(21)24(33)20-11-18(14-28-20)22(31)15-5-7-27-8-6-15/h3-8,10-11,14,21,28H,1-2,9,12-13,26H2,(H,29,32)/t21-/m0/s1.
What are the key properties of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[4-(pyridine-4-carbonyl)-1H-pyrrole-2-carbonyl]pyrrolidine-2-carboxamide?
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[4-(pyridine-4-carbonyl)-1H-pyrrole-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 465.94 g/mol, XLogP of 2.67, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[4-(pyridine-4-carbonyl)-1H-pyrrole-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118490996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).