(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carboxylic acid

C28H28FN5O4 — CID 67996739

IUPAC(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carboxylic acid
SMILESCOc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CC[C@H]1C(=O)O
InChIInChI=1S/C28H28FN5O4/c1-16-12-17(10-11-30-16)26-20-13-18(6-8-23(20)32-33-26)27(35)31-19-7-9-24(28(36)37)34(14-19)15-21-22(29)4-3-5-25(21)38-2/h3-6,8,10-13,19,24H,7,9,14-15H2,1-2H3,(H,31,35)(H,32,33)(H,36,37)/t19-,24+/m1/s1
InChIKeyAGLNJBXOHXRMPH-DVECYGJZSA-N
MW517.56 g/mol
LogP3.93
Rot. Bonds7

About (2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carboxylic acid

(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carboxylic acid (PubChem CID 67996739) has the molecular formula C28H28FN5O4 and a molecular weight of 517.56 g/mol. Its IUPAC name is (2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carboxylic acid
PubChem CID67996739
Molecular FormulaC28H28FN5O4
Molecular Weight517.56 g/mol
Exact Mass517.21
IUPAC Name(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carboxylic acid
SMILESCOc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CC[C@H]1C(=O)O
InChIInChI=1S/C28H28FN5O4/c1-16-12-17(10-11-30-16)26-20-13-18(6-8-23(20)32-33-26)27(35)31-19-7-9-24(28(36)37)34(14-19)15-21-22(29)4-3-5-25(21)38-2/h3-6,8,10-13,19,24H,7,9,14-15H2,1-2H3,(H,31,35)(H,32,33)(H,36,37)/t19-,24+/m1/s1
InChIKeyAGLNJBXOHXRMPH-DVECYGJZSA-N
XLogP3.93
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.56
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carboxylic acid (CID 67996739) is (2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carboxylic acid is COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CC[C@H]1C(=O)O.
What is the InChIKey of (2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carboxylic acid?
The InChIKey is AGLNJBXOHXRMPH-DVECYGJZSA-N. The full InChI is InChI=1S/C28H28FN5O4/c1-16-12-17(10-11-30-16)26-20-13-18(6-8-23(20)32-33-26)27(35)31-19-7-9-24(28(36)37)34(14-19)15-21-22(29)4-3-5-25(21)38-2/h3-6,8,10-13,19,24H,7,9,14-15H2,1-2H3,(H,31,35)(H,32,33)(H,36,37)/t19-,24+/m1/s1.
What are the key properties of (2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carboxylic acid?
(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carboxylic acid has a molecular weight of 517.56 g/mol, XLogP of 3.93, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carboxylic acid is sourced from PubChem (CID 67996739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).