5-(5-bromo-1H-pyrrol-2-yl)-N-[4-(1-chloro-1-fluorobut-3-enoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide

C24H23BrClFN4O3 — CID 163992190

About 5-(5-bromo-1H-pyrrol-2-yl)-N-[4-(1-chloro-1-fluorobut-3-enoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide

5-(5-bromo-1H-pyrrol-2-yl)-N-[4-(1-chloro-1-fluorobut-3-enoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 163992190) has the molecular formula C24H23BrClFN4O3 and a molecular weight of 549.83 g/mol. Its IUPAC name is 5-(5-bromo-1H-pyrrol-2-yl)-N-[4-(1-chloro-1-fluorobut-3-enoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-(5-bromo-1H-pyrrol-2-yl)-N-[4-(1-chloro-1-fluorobut-3-enoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 163992190
• Molecular Formula: C24H23BrClFN4O3
• Molecular Weight: 549.83 g/mol
• Exact Mass: 548.06
• IUPAC Name: 5-(5-bromo-1H-pyrrol-2-yl)-N-[4-(1-chloro-1-fluorobut-3-enoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide
• SMILES: C=CCC(F)(Cl)Oc1ccc(NC(=O)c2cnc(N3CC[C@@H](O)C3)c(-c3ccc(Br)[nH]3)c2)cc1
• InChI: InChI=1S/C24H23BrClFN4O3/c1-2-10-24(26,27)34-18-5-3-16(4-6-18)29-23(33)15-12-19(20-7-8-21(25)30-20)22(28-13-15)31-11-9-17(32)14-31/h2-8,12-13,17,30,32H,1,9-11,14H2,(H,29,33)/t17-,24?/m1/s1
• InChIKey: UBPIAKQQDDJULT-BPNWFJGMSA-N
• XLogP: 5.48
• TPSA: 90.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.83
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-1H-pyrrol-2-yl)-N-[4-(1-chloro-1-fluorobut-3-enoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of 5-(5-bromo-1H-pyrrol-2-yl)-N-[4-(1-chloro-1-fluorobut-3-enoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide (CID 163992190) is 5-(5-bromo-1H-pyrrol-2-yl)-N-[4-(1-chloro-1-fluorobut-3-enoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for 5-(5-bromo-1H-pyrrol-2-yl)-N-[4-(1-chloro-1-fluorobut-3-enoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for 5-(5-bromo-1H-pyrrol-2-yl)-N-[4-(1-chloro-1-fluorobut-3-enoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide is C=CCC(F)(Cl)Oc1ccc(NC(=O)c2cnc(N3CC[C@@H](O)C3)c(-c3ccc(Br)[nH]3)c2)cc1.

What is the InChIKey of 5-(5-bromo-1H-pyrrol-2-yl)-N-[4-(1-chloro-1-fluorobut-3-enoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?

The InChIKey is UBPIAKQQDDJULT-BPNWFJGMSA-N. The full InChI is InChI=1S/C24H23BrClFN4O3/c1-2-10-24(26,27)34-18-5-3-16(4-6-18)29-23(33)15-12-19(20-7-8-21(25)30-20)22(28-13-15)31-11-9-17(32)14-31/h2-8,12-13,17,30,32H,1,9-11,14H2,(H,29,33)/t17-,24?/m1/s1.

What are the key properties of 5-(5-bromo-1H-pyrrol-2-yl)-N-[4-(1-chloro-1-fluorobut-3-enoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?

5-(5-bromo-1H-pyrrol-2-yl)-N-[4-(1-chloro-1-fluorobut-3-enoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 549.83 g/mol, XLogP of 5.48, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-bromo-1H-pyrrol-2-yl)-N-[4-(1-chloro-1-fluorobut-3-enoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 163992190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).