N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-(1-methylpyrazol-4-yl)-1H-pyrrole-3-carboxamide

C24H19Cl2F2N5O2 — CID 171365677

About N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-(1-methylpyrazol-4-yl)-1H-pyrrole-3-carboxamide

N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-(1-methylpyrazol-4-yl)-1H-pyrrole-3-carboxamide (PubChem CID 171365677) has the molecular formula C24H19Cl2F2N5O2 and a molecular weight of 518.35 g/mol. Its IUPAC name is N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-(1-methylpyrazol-4-yl)-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-(1-methylpyrazol-4-yl)-1H-pyrrole-3-carboxamide
• PubChem CID: 171365677
• Molecular Formula: C24H19Cl2F2N5O2
• Molecular Weight: 518.35 g/mol
• Exact Mass: 517.09
• IUPAC Name: N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-(1-methylpyrazol-4-yl)-1H-pyrrole-3-carboxamide
• SMILES: Cn1cc(-c2[nH]cc(C(=O)N[C@@H](CC(N)=O)c3ccc(F)c(Cl)c3)c2-c2ccc(Cl)cc2F)cn1
• InChI: InChI=1S/C24H19Cl2F2N5O2/c1-33-11-13(9-31-33)23-22(15-4-3-14(25)7-19(15)28)16(10-30-23)24(35)32-20(8-21(29)34)12-2-5-18(27)17(26)6-12/h2-7,9-11,20,30H,8H2,1H3,(H2,29,34)(H,32,35)/t20-/m0/s1
• InChIKey: SESGVGCDODCKGG-FQEVSTJZSA-N
• XLogP: 5.01
• TPSA: 105.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.35
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-(1-methylpyrazol-4-yl)-1H-pyrrole-3-carboxamide?

The IUPAC name of N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-(1-methylpyrazol-4-yl)-1H-pyrrole-3-carboxamide (CID 171365677) is N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-(1-methylpyrazol-4-yl)-1H-pyrrole-3-carboxamide.

What is the SMILES notation for N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-(1-methylpyrazol-4-yl)-1H-pyrrole-3-carboxamide?

The canonical SMILES for N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-(1-methylpyrazol-4-yl)-1H-pyrrole-3-carboxamide is Cn1cc(-c2[nH]cc(C(=O)N[C@@H](CC(N)=O)c3ccc(F)c(Cl)c3)c2-c2ccc(Cl)cc2F)cn1.

What is the InChIKey of N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-(1-methylpyrazol-4-yl)-1H-pyrrole-3-carboxamide?

The InChIKey is SESGVGCDODCKGG-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H19Cl2F2N5O2/c1-33-11-13(9-31-33)23-22(15-4-3-14(25)7-19(15)28)16(10-30-23)24(35)32-20(8-21(29)34)12-2-5-18(27)17(26)6-12/h2-7,9-11,20,30H,8H2,1H3,(H2,29,34)(H,32,35)/t20-/m0/s1.

What are the key properties of N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-(1-methylpyrazol-4-yl)-1H-pyrrole-3-carboxamide?

N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-(1-methylpyrazol-4-yl)-1H-pyrrole-3-carboxamide has a molecular weight of 518.35 g/mol, XLogP of 5.01, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-(1-methylpyrazol-4-yl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 171365677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).