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

C26H25ClFN5O5 — CID 129229223

IUPAC3-[[(1R,3S,4S)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-(3-chloro-2-fluorophenyl)propanoic acid
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)NC(CC(=O)O)c2cccc(Cl)c2F)c2ccccc12
InChIInChI=1S/C26H25ClFN5O5/c27-17-6-3-5-15(22(17)28)18(11-21(35)36)30-26(38)24-13-8-9-14(10-13)33(24)20(34)12-32-19-7-2-1-4-16(19)23(31-32)25(29)37/h1-7,13-14,18,24H,8-12H2,(H2,29,37)(H,30,38)(H,35,36)/t13-,14+,18?,24-/m0/s1
InChIKeyADVAVVCORZLILU-FOYDELBFSA-N
MW541.97 g/mol
LogP2.64
Rot. Bonds8

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

3-[[(1R,3S,4S)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-(3-chloro-2-fluorophenyl)propanoic acid (PubChem CID 129229223) has the molecular formula C26H25ClFN5O5 and a molecular weight of 541.97 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]-3-(3-chloro-2-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[[(1R,3S,4S)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-(3-chloro-2-fluorophenyl)propanoic acid
PubChem CID129229223
Molecular FormulaC26H25ClFN5O5
Molecular Weight541.97 g/mol
Exact Mass541.15
IUPAC Name3-[[(1R,3S,4S)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-(3-chloro-2-fluorophenyl)propanoic acid
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)NC(CC(=O)O)c2cccc(Cl)c2F)c2ccccc12
InChIInChI=1S/C26H25ClFN5O5/c27-17-6-3-5-15(22(17)28)18(11-21(35)36)30-26(38)24-13-8-9-14(10-13)33(24)20(34)12-32-19-7-2-1-4-16(19)23(31-32)25(29)37/h1-7,13-14,18,24H,8-12H2,(H2,29,37)(H,30,38)(H,35,36)/t13-,14+,18?,24-/m0/s1
InChIKeyADVAVVCORZLILU-FOYDELBFSA-N
XLogP2.64
TPSA147.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.97
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-3-(3-chloro-2-fluorophenyl)propanoic 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]-3-(3-chloro-2-fluorophenyl)propanoic acid (CID 129229223) is 3-[[(1R,3S,4S)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-(3-chloro-2-fluorophenyl)propanoic 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]-3-(3-chloro-2-fluorophenyl)propanoic 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]-3-(3-chloro-2-fluorophenyl)propanoic acid is NC(=O)c1nn(CC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)NC(CC(=O)O)c2cccc(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]-3-(3-chloro-2-fluorophenyl)propanoic acid?
The InChIKey is ADVAVVCORZLILU-FOYDELBFSA-N. The full InChI is InChI=1S/C26H25ClFN5O5/c27-17-6-3-5-15(22(17)28)18(11-21(35)36)30-26(38)24-13-8-9-14(10-13)33(24)20(34)12-32-19-7-2-1-4-16(19)23(31-32)25(29)37/h1-7,13-14,18,24H,8-12H2,(H2,29,37)(H,30,38)(H,35,36)/t13-,14+,18?,24-/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]-3-(3-chloro-2-fluorophenyl)propanoic acid?
3-[[(1R,3S,4S)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-(3-chloro-2-fluorophenyl)propanoic acid has a molecular weight of 541.97 g/mol, XLogP of 2.64, 8 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]-3-(3-chloro-2-fluorophenyl)propanoic acid is sourced from PubChem (CID 129229223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).