(2S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[1-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-4-yl]piperidine-2-carboxylic acid

C28H26FN7O3 — CID 139472515

IUPAC(2S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[1-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-4-yl]piperidine-2-carboxylic acid
SMILESCOc1cccc(F)c1CN1CC(c2cn(-c3ccc4[nH]nc(-c5ccncc5)c4c3)nn2)CC[C@H]1C(=O)O
InChIInChI=1S/C28H26FN7O3/c1-39-26-4-2-3-22(29)21(26)15-35-14-18(5-8-25(35)28(37)38)24-16-36(34-32-24)19-6-7-23-20(13-19)27(33-31-23)17-9-11-30-12-10-17/h2-4,6-7,9-13,16,18,25H,5,8,14-15H2,1H3,(H,31,33)(H,37,38)/t18?,25-/m0/s1
InChIKeyXDALKRBOXAGTJF-LYIYLXCWSA-N
MW527.56 g/mol
LogP4.19
Rot. Bonds7

About (2S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[1-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-4-yl]piperidine-2-carboxylic acid

(2S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[1-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-4-yl]piperidine-2-carboxylic acid (PubChem CID 139472515) has the molecular formula C28H26FN7O3 and a molecular weight of 527.56 g/mol. Its IUPAC name is (2S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[1-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-4-yl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[1-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-4-yl]piperidine-2-carboxylic acid
PubChem CID139472515
Molecular FormulaC28H26FN7O3
Molecular Weight527.56 g/mol
Exact Mass527.21
IUPAC Name(2S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[1-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-4-yl]piperidine-2-carboxylic acid
SMILESCOc1cccc(F)c1CN1CC(c2cn(-c3ccc4[nH]nc(-c5ccncc5)c4c3)nn2)CC[C@H]1C(=O)O
InChIInChI=1S/C28H26FN7O3/c1-39-26-4-2-3-22(29)21(26)15-35-14-18(5-8-25(35)28(37)38)24-16-36(34-32-24)19-6-7-23-20(13-19)27(33-31-23)17-9-11-30-12-10-17/h2-4,6-7,9-13,16,18,25H,5,8,14-15H2,1H3,(H,31,33)(H,37,38)/t18?,25-/m0/s1
InChIKeyXDALKRBOXAGTJF-LYIYLXCWSA-N
XLogP4.19
TPSA122.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.56
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[1-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-4-yl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[1-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-4-yl]piperidine-2-carboxylic acid (CID 139472515) is (2S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[1-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-4-yl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[1-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-4-yl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[1-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-4-yl]piperidine-2-carboxylic acid is COc1cccc(F)c1CN1CC(c2cn(-c3ccc4[nH]nc(-c5ccncc5)c4c3)nn2)CC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[1-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-4-yl]piperidine-2-carboxylic acid?
The InChIKey is XDALKRBOXAGTJF-LYIYLXCWSA-N. The full InChI is InChI=1S/C28H26FN7O3/c1-39-26-4-2-3-22(29)21(26)15-35-14-18(5-8-25(35)28(37)38)24-16-36(34-32-24)19-6-7-23-20(13-19)27(33-31-23)17-9-11-30-12-10-17/h2-4,6-7,9-13,16,18,25H,5,8,14-15H2,1H3,(H,31,33)(H,37,38)/t18?,25-/m0/s1.
What are the key properties of (2S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[1-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-4-yl]piperidine-2-carboxylic acid?
(2S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[1-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-4-yl]piperidine-2-carboxylic acid has a molecular weight of 527.56 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[1-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-4-yl]piperidine-2-carboxylic acid is sourced from PubChem (CID 139472515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).