N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

C22H23Cl2N5O2 — CID 67030208

About N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (PubChem CID 67030208) has the molecular formula C22H23Cl2N5O2 and a molecular weight of 460.37 g/mol. Its IUPAC name is N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
• PubChem CID: 67030208
• Molecular Formula: C22H23Cl2N5O2
• Molecular Weight: 460.37 g/mol
• Exact Mass: 459.12
• IUPAC Name: N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
• SMILES: Cc1cc(C)c(C(=O)N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)NCc2ccc(N)nc2)[nH]1
• InChI: InChI=1S/C22H23Cl2N5O2/c1-12-7-13(2)28-20(12)22(31)29-18(9-14-3-5-16(23)17(24)8-14)21(30)27-11-15-4-6-19(25)26-10-15/h3-8,10,18,28H,9,11H2,1-2H3,(H2,25,26)(H,27,30)(H,29,31)/t18-/m0/s1
• InChIKey: CUGJYLLVNMLART-SFHVURJKSA-N
• XLogP: 3.57
• TPSA: 112.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.37
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?

The IUPAC name of N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (CID 67030208) is N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is Cc1cc(C)c(C(=O)N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)NCc2ccc(N)nc2)[nH]1.

What is the InChIKey of N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?

The InChIKey is CUGJYLLVNMLART-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23Cl2N5O2/c1-12-7-13(2)28-20(12)22(31)29-18(9-14-3-5-16(23)17(24)8-14)21(30)27-11-15-4-6-19(25)26-10-15/h3-8,10,18,28H,9,11H2,1-2H3,(H2,25,26)(H,27,30)(H,29,31)/t18-/m0/s1.

What are the key properties of N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?

N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide has a molecular weight of 460.37 g/mol, XLogP of 3.57, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 67030208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).