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

C25H23FN2O3 — CID 134538575

IUPACtrans-(1S,2S)-2-[5-[[(1R)-4-(3-fluoro-4-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(-c2cccc3c2CC[C@H]3Nc2ccc([C@H]3C[C@@H]3C(=O)O)nc2)cc1F
InChIInChI=1S/C25H23FN2O3/c1-31-24-10-5-14(11-21(24)26)16-3-2-4-18-17(16)7-9-23(18)28-15-6-8-22(27-13-15)19-12-20(19)25(29)30/h2-6,8,10-11,13,19-20,23,28H,7,9,12H2,1H3,(H,29,30)/t19-,20-,23+/m0/s1
InChIKeyDLGSNCHCKUUFTR-SXWKCWPCSA-N
MW418.47 g/mol
LogP5.18
Rot. Bonds6

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

trans-(1S,2S)-2-[5-[[(1R)-4-(3-fluoro-4-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid (PubChem CID 134538575) has the molecular formula C25H23FN2O3 and a molecular weight of 418.47 g/mol. Its IUPAC name is trans-(1S,2S)-2-[5-[[(1R)-4-(3-fluoro-4-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[5-[[(1R)-4-(3-fluoro-4-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid
PubChem CID134538575
Molecular FormulaC25H23FN2O3
Molecular Weight418.47 g/mol
Exact Mass418.17
IUPAC Nametrans-(1S,2S)-2-[5-[[(1R)-4-(3-fluoro-4-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(-c2cccc3c2CC[C@H]3Nc2ccc([C@H]3C[C@@H]3C(=O)O)nc2)cc1F
InChIInChI=1S/C25H23FN2O3/c1-31-24-10-5-14(11-21(24)26)16-3-2-4-18-17(16)7-9-23(18)28-15-6-8-22(27-13-15)19-12-20(19)25(29)30/h2-6,8,10-11,13,19-20,23,28H,7,9,12H2,1H3,(H,29,30)/t19-,20-,23+/m0/s1
InChIKeyDLGSNCHCKUUFTR-SXWKCWPCSA-N
XLogP5.18
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.47
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze trans-(1S,2S)-2-[5-[[(1R)-4-(3-fluoro-4-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic 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 trans-(1S,2S)-2-[5-[[(1R)-4-(3-fluoro-4-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[5-[[(1R)-4-(3-fluoro-4-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid (CID 134538575) is trans-(1S,2S)-2-[5-[[(1R)-4-(3-fluoro-4-methoxyphenyl)-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)-4-(3-fluoro-4-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[5-[[(1R)-4-(3-fluoro-4-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid is COc1ccc(-c2cccc3c2CC[C@H]3Nc2ccc([C@H]3C[C@@H]3C(=O)O)nc2)cc1F.
What is the InChIKey of trans-(1S,2S)-2-[5-[[(1R)-4-(3-fluoro-4-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The InChIKey is DLGSNCHCKUUFTR-SXWKCWPCSA-N. The full InChI is InChI=1S/C25H23FN2O3/c1-31-24-10-5-14(11-21(24)26)16-3-2-4-18-17(16)7-9-23(18)28-15-6-8-22(27-13-15)19-12-20(19)25(29)30/h2-6,8,10-11,13,19-20,23,28H,7,9,12H2,1H3,(H,29,30)/t19-,20-,23+/m0/s1.
What are the key properties of trans-(1S,2S)-2-[5-[[(1R)-4-(3-fluoro-4-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[5-[[(1R)-4-(3-fluoro-4-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid has a molecular weight of 418.47 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[5-[[(1R)-4-(3-fluoro-4-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 134538575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).