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

C25H23ClFN5O5 — CID 129229277

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

2-[[(1R,3S,4S)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-(3-chloro-2-fluorophenyl)acetic acid (PubChem CID 129229277) has the molecular formula C25H23ClFN5O5 and a molecular weight of 527.94 g/mol. Its IUPAC name is 2-[[(1R,3S,4S)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-(3-chloro-2-fluorophenyl)acetic acid.

Molecular Properties

• Compound Name: 2-[[(1R,3S,4S)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-(3-chloro-2-fluorophenyl)acetic acid
• PubChem CID: 129229277
• Molecular Formula: C25H23ClFN5O5
• Molecular Weight: 527.94 g/mol
• Exact Mass: 527.14
• IUPAC Name: 2-[[(1R,3S,4S)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-(3-chloro-2-fluorophenyl)acetic acid
• SMILES: NC(=O)c1nn(CC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)NC(C(=O)O)c2cccc(Cl)c2F)c2ccccc12
• InChI: InChI=1S/C25H23ClFN5O5/c26-16-6-3-5-15(19(16)27)21(25(36)37)29-24(35)22-12-8-9-13(10-12)32(22)18(33)11-31-17-7-2-1-4-14(17)20(30-31)23(28)34/h1-7,12-13,21-22H,8-11H2,(H2,28,34)(H,29,35)(H,36,37)/t12-,13+,21?,22-/m0/s1
• InChIKey: DUFKXPNHGLYYAI-VQTRTRCISA-N
• XLogP: 2.25
• 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	2.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[(1R,3S,4S)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-(3-chloro-2-fluorophenyl)acetic acid (CID 129229277) is 2-[[(1R,3S,4S)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-(3-chloro-2-fluorophenyl)acetic acid.

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

The canonical SMILES for 2-[[(1R,3S,4S)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-(3-chloro-2-fluorophenyl)acetic acid is NC(=O)c1nn(CC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)NC(C(=O)O)c2cccc(Cl)c2F)c2ccccc12.

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

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

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

2-[[(1R,3S,4S)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-(3-chloro-2-fluorophenyl)acetic acid has a molecular weight of 527.94 g/mol, XLogP of 2.25, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R,3S,4S)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-(3-chloro-2-fluorophenyl)acetic acid is sourced from PubChem (CID 129229277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).