Trans-(1S,2S)-2-[5-[[(1R)-7-fluoro-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid

C₁₉H₁₉FN₂O₂ — CID 158081193

About Trans-(1S,2S)-2-[5-[[(1R)-7-fluoro-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid

Trans-(1S,2S)-2-[5-[[(1R)-7-fluoro-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid (PubChem CID 158081193) has the molecular formula C₁₉H₁₉FN₂O₂ and a molecular weight of 326.37 g/mol. Its IUPAC name is trans-(1S,2S)-2-[5-[[(1R)-7-fluoro-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: Trans-(1S,2S)-2-[5-[[(1R)-7-fluoro-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid
• PubChem CID: 158081193
• Molecular Formula: C₁₉H₁₉FN₂O₂
• Molecular Weight: 326.37 g/mol
• Exact Mass: 326.14
• IUPAC Name: trans-(1S,2S)-2-[5-[[(1R)-7-fluoro-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1ccc(F)c2c1CC[C@H]2Nc1ccc([C@H]2C[C@@H]2C(=O)O)nc1
• InChI: InChI=1S/C19H19FN2O2/c1-10-2-5-15(20)18-12(10)4-7-17(18)22-11-3-6-16(21-9-11)13-8-14(13)19(23)24/h2-3,5-6,9,13-14,17,22H,4,7-8H2,1H3,(H,23,24)/t13-,14-,17+/m0/s1
• InChIKey: FMYXKRHBXMJYBW-GRDNDAEWSA-N
• XLogP: 3.82
• TPSA: 62.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	326.37
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of Trans-(1S,2S)-2-[5-[[(1R)-7-fluoro-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid?

The IUPAC name of Trans-(1S,2S)-2-[5-[[(1R)-7-fluoro-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid (CID 158081193) is trans-(1S,2S)-2-[5-[[(1R)-7-fluoro-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for Trans-(1S,2S)-2-[5-[[(1R)-7-fluoro-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for Trans-(1S,2S)-2-[5-[[(1R)-7-fluoro-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid is Cc1ccc(F)c2c1CC[C@H]2Nc1ccc([C@H]2C[C@@H]2C(=O)O)nc1.

What is the InChIKey of Trans-(1S,2S)-2-[5-[[(1R)-7-fluoro-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid?

The InChIKey is FMYXKRHBXMJYBW-GRDNDAEWSA-N. The full InChI is InChI=1S/C19H19FN2O2/c1-10-2-5-15(20)18-12(10)4-7-17(18)22-11-3-6-16(21-9-11)13-8-14(13)19(23)24/h2-3,5-6,9,13-14,17,22H,4,7-8H2,1H3,(H,23,24)/t13-,14-,17+/m0/s1.

What are the key properties of Trans-(1S,2S)-2-[5-[[(1R)-7-fluoro-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid?

Trans-(1S,2S)-2-[5-[[(1R)-7-fluoro-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid has a molecular weight of 326.37 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Trans-(1S,2S)-2-[5-[[(1R)-7-fluoro-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 158081193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158081193 — identifiers, structure, computed properties (public domain)

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