6-bromo-N-[1-[[(1R)-1-[4-(3-chloroindazol-1-yl)-2-fluorophenyl]ethyl]carbamoyl]cyclopropyl]pyridine-3-carboxamide

C25H20BrClFN5O2 — CID 56673320

About 6-bromo-N-[1-[[(1R)-1-[4-(3-chloroindazol-1-yl)-2-fluorophenyl]ethyl]carbamoyl]cyclopropyl]pyridine-3-carboxamide

6-bromo-N-[1-[[(1R)-1-[4-(3-chloroindazol-1-yl)-2-fluorophenyl]ethyl]carbamoyl]cyclopropyl]pyridine-3-carboxamide (PubChem CID 56673320) has the molecular formula C25H20BrClFN5O2 and a molecular weight of 556.82 g/mol. Its IUPAC name is 6-bromo-N-[1-[[(1R)-1-[4-(3-chloroindazol-1-yl)-2-fluorophenyl]ethyl]carbamoyl]cyclopropyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-bromo-N-[1-[[(1R)-1-[4-(3-chloroindazol-1-yl)-2-fluorophenyl]ethyl]carbamoyl]cyclopropyl]pyridine-3-carboxamide
• PubChem CID: 56673320
• Molecular Formula: C25H20BrClFN5O2
• Molecular Weight: 556.82 g/mol
• Exact Mass: 555.05
• IUPAC Name: 6-bromo-N-[1-[[(1R)-1-[4-(3-chloroindazol-1-yl)-2-fluorophenyl]ethyl]carbamoyl]cyclopropyl]pyridine-3-carboxamide
• SMILES: C[C@@H](NC(=O)C1(NC(=O)c2ccc(Br)nc2)CC1)c1ccc(-n2nc(Cl)c3ccccc32)cc1F
• InChI: InChI=1S/C25H20BrClFN5O2/c1-14(30-24(35)25(10-11-25)31-23(34)15-6-9-21(26)29-13-15)17-8-7-16(12-19(17)28)33-20-5-3-2-4-18(20)22(27)32-33/h2-9,12-14H,10-11H2,1H3,(H,30,35)(H,31,34)/t14-/m1/s1
• InChIKey: BOCOOGACYDJDID-CQSZACIVSA-N
• XLogP: 5.12
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.82
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[1-[[(1R)-1-[4-(3-chloroindazol-1-yl)-2-fluorophenyl]ethyl]carbamoyl]cyclopropyl]pyridine-3-carboxamide?

The IUPAC name of 6-bromo-N-[1-[[(1R)-1-[4-(3-chloroindazol-1-yl)-2-fluorophenyl]ethyl]carbamoyl]cyclopropyl]pyridine-3-carboxamide (CID 56673320) is 6-bromo-N-[1-[[(1R)-1-[4-(3-chloroindazol-1-yl)-2-fluorophenyl]ethyl]carbamoyl]cyclopropyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-bromo-N-[1-[[(1R)-1-[4-(3-chloroindazol-1-yl)-2-fluorophenyl]ethyl]carbamoyl]cyclopropyl]pyridine-3-carboxamide?

The canonical SMILES for 6-bromo-N-[1-[[(1R)-1-[4-(3-chloroindazol-1-yl)-2-fluorophenyl]ethyl]carbamoyl]cyclopropyl]pyridine-3-carboxamide is C[C@@H](NC(=O)C1(NC(=O)c2ccc(Br)nc2)CC1)c1ccc(-n2nc(Cl)c3ccccc32)cc1F.

What is the InChIKey of 6-bromo-N-[1-[[(1R)-1-[4-(3-chloroindazol-1-yl)-2-fluorophenyl]ethyl]carbamoyl]cyclopropyl]pyridine-3-carboxamide?

The InChIKey is BOCOOGACYDJDID-CQSZACIVSA-N. The full InChI is InChI=1S/C25H20BrClFN5O2/c1-14(30-24(35)25(10-11-25)31-23(34)15-6-9-21(26)29-13-15)17-8-7-16(12-19(17)28)33-20-5-3-2-4-18(20)22(27)32-33/h2-9,12-14H,10-11H2,1H3,(H,30,35)(H,31,34)/t14-/m1/s1.

What are the key properties of 6-bromo-N-[1-[[(1R)-1-[4-(3-chloroindazol-1-yl)-2-fluorophenyl]ethyl]carbamoyl]cyclopropyl]pyridine-3-carboxamide?

6-bromo-N-[1-[[(1R)-1-[4-(3-chloroindazol-1-yl)-2-fluorophenyl]ethyl]carbamoyl]cyclopropyl]pyridine-3-carboxamide has a molecular weight of 556.82 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-N-[1-[[(1R)-1-[4-(3-chloroindazol-1-yl)-2-fluorophenyl]ethyl]carbamoyl]cyclopropyl]pyridine-3-carboxamide is sourced from PubChem (CID 56673320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).