1-[2-[(1R,3S,4S)-3-[[6-(2-fluorophenyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide

C28H25FN6O3 — CID 129229345

About 1-[2-[(1R,3S,4S)-3-[[6-(2-fluorophenyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide

1-[2-[(1R,3S,4S)-3-[[6-(2-fluorophenyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 129229345) has the molecular formula C28H25FN6O3 and a molecular weight of 512.55 g/mol. Its IUPAC name is 1-[2-[(1R,3S,4S)-3-[[6-(2-fluorophenyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(1R,3S,4S)-3-[[6-(2-fluorophenyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide
• PubChem CID: 129229345
• Molecular Formula: C28H25FN6O3
• Molecular Weight: 512.55 g/mol
• Exact Mass: 512.20
• IUPAC Name: 1-[2-[(1R,3S,4S)-3-[[6-(2-fluorophenyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide
• SMILES: NC(=O)c1nn(CC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)Nc2cccc(-c3ccccc3F)n2)c2ccccc12
• InChI: InChI=1S/C28H25FN6O3/c29-20-8-3-1-6-18(20)21-9-5-11-23(31-21)32-28(38)26-16-12-13-17(14-16)35(26)24(36)15-34-22-10-4-2-7-19(22)25(33-34)27(30)37/h1-11,16-17,26H,12-15H2,(H2,30,37)(H,31,32,38)/t16-,17+,26-/m0/s1
• InChIKey: UWDSVKUGQRXFKF-ZDXGUKGBSA-N
• XLogP: 3.35
• TPSA: 123.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.55
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,3S,4S)-3-[[6-(2-fluorophenyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide?

The IUPAC name of 1-[2-[(1R,3S,4S)-3-[[6-(2-fluorophenyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide (CID 129229345) is 1-[2-[(1R,3S,4S)-3-[[6-(2-fluorophenyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide.

What is the SMILES notation for 1-[2-[(1R,3S,4S)-3-[[6-(2-fluorophenyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide?

The canonical SMILES for 1-[2-[(1R,3S,4S)-3-[[6-(2-fluorophenyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)Nc2cccc(-c3ccccc3F)n2)c2ccccc12.

What is the InChIKey of 1-[2-[(1R,3S,4S)-3-[[6-(2-fluorophenyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide?

The InChIKey is UWDSVKUGQRXFKF-ZDXGUKGBSA-N. The full InChI is InChI=1S/C28H25FN6O3/c29-20-8-3-1-6-18(20)21-9-5-11-23(31-21)32-28(38)26-16-12-13-17(14-16)35(26)24(36)15-34-22-10-4-2-7-19(22)25(33-34)27(30)37/h1-11,16-17,26H,12-15H2,(H2,30,37)(H,31,32,38)/t16-,17+,26-/m0/s1.

What are the key properties of 1-[2-[(1R,3S,4S)-3-[[6-(2-fluorophenyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide?

1-[2-[(1R,3S,4S)-3-[[6-(2-fluorophenyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 512.55 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(1R,3S,4S)-3-[[6-(2-fluorophenyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 129229345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).