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

C18H18FN3O2 — CID 161194947

IUPACtrans-(1S,2S)-2-[5-[[(1R)-7-fluoro-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]pyrazin-2-yl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(F)c2c1CC[C@H]2Nc1cnc([C@H]2C[C@@H]2C(=O)O)cn1
InChIInChI=1S/C18H18FN3O2/c1-9-2-4-13(19)17-10(9)3-5-14(17)22-16-8-20-15(7-21-16)11-6-12(11)18(23)24/h2,4,7-8,11-12,14H,3,5-6H2,1H3,(H,21,22)(H,23,24)/t11-,12-,14+/m0/s1
InChIKeyUUFGXYQOBASQPJ-SGMGOOAPSA-N
MW327.36 g/mol
LogP3.21
Rot. Bonds4

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

trans-(1S,2S)-2-[5-[[(1R)-7-fluoro-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]pyrazin-2-yl]cyclopropane-1-carboxylic acid (PubChem CID 161194947) has the molecular formula C18H18FN3O2 and a molecular weight of 327.36 g/mol. Its IUPAC name is trans-(1S,2S)-2-[5-[[(1R)-7-fluoro-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]pyrazin-2-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[5-[[(1R)-7-fluoro-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]pyrazin-2-yl]cyclopropane-1-carboxylic acid
PubChem CID161194947
Molecular FormulaC18H18FN3O2
Molecular Weight327.36 g/mol
Exact Mass327.14
IUPAC Nametrans-(1S,2S)-2-[5-[[(1R)-7-fluoro-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]pyrazin-2-yl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(F)c2c1CC[C@H]2Nc1cnc([C@H]2C[C@@H]2C(=O)O)cn1
InChIInChI=1S/C18H18FN3O2/c1-9-2-4-13(19)17-10(9)3-5-14(17)22-16-8-20-15(7-21-16)11-6-12(11)18(23)24/h2,4,7-8,11-12,14H,3,5-6H2,1H3,(H,21,22)(H,23,24)/t11-,12-,14+/m0/s1
InChIKeyUUFGXYQOBASQPJ-SGMGOOAPSA-N
XLogP3.21
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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]pyrazin-2-yl]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]pyrazin-2-yl]cyclopropane-1-carboxylic acid (CID 161194947) is trans-(1S,2S)-2-[5-[[(1R)-7-fluoro-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]pyrazin-2-yl]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]pyrazin-2-yl]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]pyrazin-2-yl]cyclopropane-1-carboxylic acid is Cc1ccc(F)c2c1CC[C@H]2Nc1cnc([C@H]2C[C@@H]2C(=O)O)cn1.
What is the InChIKey of trans-(1S,2S)-2-[5-[[(1R)-7-fluoro-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]pyrazin-2-yl]cyclopropane-1-carboxylic acid?
The InChIKey is UUFGXYQOBASQPJ-SGMGOOAPSA-N. The full InChI is InChI=1S/C18H18FN3O2/c1-9-2-4-13(19)17-10(9)3-5-14(17)22-16-8-20-15(7-21-16)11-6-12(11)18(23)24/h2,4,7-8,11-12,14H,3,5-6H2,1H3,(H,21,22)(H,23,24)/t11-,12-,14+/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]pyrazin-2-yl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[5-[[(1R)-7-fluoro-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]pyrazin-2-yl]cyclopropane-1-carboxylic acid has a molecular weight of 327.36 g/mol, XLogP of 3.21, 4 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)-7-fluoro-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]pyrazin-2-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 161194947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).