3-[[[(1R,3S,4S)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]methyl]-5-chloro-4-fluorobenzoic acid

C25H23ClFN5O5 — CID 129229227

About 3-[[[(1R,3S,4S)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]methyl]-5-chloro-4-fluorobenzoic acid

3-[[[(1R,3S,4S)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]methyl]-5-chloro-4-fluorobenzoic acid (PubChem CID 129229227) has the molecular formula C25H23ClFN5O5 and a molecular weight of 527.94 g/mol. Its IUPAC name is 3-[[[(1R,3S,4S)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]methyl]-5-chloro-4-fluorobenzoic acid.

Molecular Properties

• Compound Name: 3-[[[(1R,3S,4S)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]methyl]-5-chloro-4-fluorobenzoic acid
• PubChem CID: 129229227
• Molecular Formula: C25H23ClFN5O5
• Molecular Weight: 527.94 g/mol
• Exact Mass: 527.14
• IUPAC Name: 3-[[[(1R,3S,4S)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]methyl]-5-chloro-4-fluorobenzoic acid
• SMILES: NC(=O)c1nn(CC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)NCc2cc(C(=O)O)cc(Cl)c2F)c2ccccc12
• InChI: InChI=1S/C25H23ClFN5O5/c26-17-9-13(25(36)37)7-14(20(17)27)10-29-24(35)22-12-5-6-15(8-12)32(22)19(33)11-31-18-4-2-1-3-16(18)21(30-31)23(28)34/h1-4,7,9,12,15,22H,5-6,8,10-11H2,(H2,28,34)(H,29,35)(H,36,37)/t12-,15+,22-/m0/s1
• InChIKey: QZEMFRVSMKJXIV-OFERSUALSA-N
• XLogP: 2.32
• TPSA: 147.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.94
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1R,3S,4S)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]methyl]-5-chloro-4-fluorobenzoic acid?

The IUPAC name of 3-[[[(1R,3S,4S)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]methyl]-5-chloro-4-fluorobenzoic acid (CID 129229227) is 3-[[[(1R,3S,4S)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]methyl]-5-chloro-4-fluorobenzoic acid.

What is the SMILES notation for 3-[[[(1R,3S,4S)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]methyl]-5-chloro-4-fluorobenzoic acid?

The canonical SMILES for 3-[[[(1R,3S,4S)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]methyl]-5-chloro-4-fluorobenzoic acid is NC(=O)c1nn(CC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)NCc2cc(C(=O)O)cc(Cl)c2F)c2ccccc12.

What is the InChIKey of 3-[[[(1R,3S,4S)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]methyl]-5-chloro-4-fluorobenzoic acid?

The InChIKey is QZEMFRVSMKJXIV-OFERSUALSA-N. The full InChI is InChI=1S/C25H23ClFN5O5/c26-17-9-13(25(36)37)7-14(20(17)27)10-29-24(35)22-12-5-6-15(8-12)32(22)19(33)11-31-18-4-2-1-3-16(18)21(30-31)23(28)34/h1-4,7,9,12,15,22H,5-6,8,10-11H2,(H2,28,34)(H,29,35)(H,36,37)/t12-,15+,22-/m0/s1.

What are the key properties of 3-[[[(1R,3S,4S)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]methyl]-5-chloro-4-fluorobenzoic acid?

3-[[[(1R,3S,4S)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]methyl]-5-chloro-4-fluorobenzoic acid has a molecular weight of 527.94 g/mol, XLogP of 2.32, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[(1R,3S,4S)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]methyl]-5-chloro-4-fluorobenzoic acid is sourced from PubChem (CID 129229227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).