1-[2-[(1R,3S,4S)-3-[[3-chloro-2-fluoro-6-(hydroxymethyl)phenyl]methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide

C25H25ClFN5O4 — CID 129229504

About 1-[2-[(1R,3S,4S)-3-[[3-chloro-2-fluoro-6-(hydroxymethyl)phenyl]methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide

1-[2-[(1R,3S,4S)-3-[[3-chloro-2-fluoro-6-(hydroxymethyl)phenyl]methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 129229504) has the molecular formula C25H25ClFN5O4 and a molecular weight of 513.96 g/mol. Its IUPAC name is 1-[2-[(1R,3S,4S)-3-[[3-chloro-2-fluoro-6-(hydroxymethyl)phenyl]methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(1R,3S,4S)-3-[[3-chloro-2-fluoro-6-(hydroxymethyl)phenyl]methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide
• PubChem CID: 129229504
• Molecular Formula: C25H25ClFN5O4
• Molecular Weight: 513.96 g/mol
• Exact Mass: 513.16
• IUPAC Name: 1-[2-[(1R,3S,4S)-3-[[3-chloro-2-fluoro-6-(hydroxymethyl)phenyl]methylcarbamoyl]-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)NCc2c(CO)ccc(Cl)c2F)c2ccccc12
• InChI: InChI=1S/C25H25ClFN5O4/c26-18-8-6-14(12-33)17(21(18)27)10-29-25(36)23-13-5-7-15(9-13)32(23)20(34)11-31-19-4-2-1-3-16(19)22(30-31)24(28)35/h1-4,6,8,13,15,23,33H,5,7,9-12H2,(H2,28,35)(H,29,36)/t13-,15+,23-/m0/s1
• InChIKey: JTTPMEDHYJVAPZ-WXQIDZRNSA-N
• XLogP: 2.12
• TPSA: 130.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.96
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,3S,4S)-3-[[3-chloro-2-fluoro-6-(hydroxymethyl)phenyl]methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide?

The IUPAC name of 1-[2-[(1R,3S,4S)-3-[[3-chloro-2-fluoro-6-(hydroxymethyl)phenyl]methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide (CID 129229504) is 1-[2-[(1R,3S,4S)-3-[[3-chloro-2-fluoro-6-(hydroxymethyl)phenyl]methylcarbamoyl]-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-[[3-chloro-2-fluoro-6-(hydroxymethyl)phenyl]methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide?

The canonical SMILES for 1-[2-[(1R,3S,4S)-3-[[3-chloro-2-fluoro-6-(hydroxymethyl)phenyl]methylcarbamoyl]-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)NCc2c(CO)ccc(Cl)c2F)c2ccccc12.

What is the InChIKey of 1-[2-[(1R,3S,4S)-3-[[3-chloro-2-fluoro-6-(hydroxymethyl)phenyl]methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide?

The InChIKey is JTTPMEDHYJVAPZ-WXQIDZRNSA-N. The full InChI is InChI=1S/C25H25ClFN5O4/c26-18-8-6-14(12-33)17(21(18)27)10-29-25(36)23-13-5-7-15(9-13)32(23)20(34)11-31-19-4-2-1-3-16(19)22(30-31)24(28)35/h1-4,6,8,13,15,23,33H,5,7,9-12H2,(H2,28,35)(H,29,36)/t13-,15+,23-/m0/s1.

What are the key properties of 1-[2-[(1R,3S,4S)-3-[[3-chloro-2-fluoro-6-(hydroxymethyl)phenyl]methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide?

1-[2-[(1R,3S,4S)-3-[[3-chloro-2-fluoro-6-(hydroxymethyl)phenyl]methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 513.96 g/mol, XLogP of 2.12, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(1R,3S,4S)-3-[[3-chloro-2-fluoro-6-(hydroxymethyl)phenyl]methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 129229504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).