(2S)-2-[6-methyl-2-[3-(2-methylphenyl)phenyl]-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C38H35N3O4 — CID 86302146

IUPAC(2S)-2-[6-methyl-2-[3-(2-methylphenyl)phenyl]-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccccc1-c1cccc(-c2cc3c(-c4ccc5c6c(ccnc46)CCO5)c([C@H](OC(C)(C)C)C(=O)O)c(C)cn3n2)c1
InChIInChI=1S/C38H35N3O4/c1-22-9-6-7-12-27(22)25-10-8-11-26(19-25)29-20-30-34(28-13-14-31-33-24(16-18-44-31)15-17-39-35(28)33)32(23(2)21-41(30)40-29)36(37(42)43)45-38(3,4)5/h6-15,17,19-21,36H,16,18H2,1-5H3,(H,42,43)/t36-/m0/s1
InChIKeyCVQVWIYQKJAYDO-BHVANESWSA-N
MW597.72 g/mol
LogP8.38
Rot. Bonds6

About (2S)-2-[6-methyl-2-[3-(2-methylphenyl)phenyl]-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[6-methyl-2-[3-(2-methylphenyl)phenyl]-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86302146) has the molecular formula C38H35N3O4 and a molecular weight of 597.72 g/mol. Its IUPAC name is (2S)-2-[6-methyl-2-[3-(2-methylphenyl)phenyl]-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[6-methyl-2-[3-(2-methylphenyl)phenyl]-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID86302146
Molecular FormulaC38H35N3O4
Molecular Weight597.72 g/mol
Exact Mass597.26
IUPAC Name(2S)-2-[6-methyl-2-[3-(2-methylphenyl)phenyl]-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccccc1-c1cccc(-c2cc3c(-c4ccc5c6c(ccnc46)CCO5)c([C@H](OC(C)(C)C)C(=O)O)c(C)cn3n2)c1
InChIInChI=1S/C38H35N3O4/c1-22-9-6-7-12-27(22)25-10-8-11-26(19-25)29-20-30-34(28-13-14-31-33-24(16-18-44-31)15-17-39-35(28)33)32(23(2)21-41(30)40-29)36(37(42)43)45-38(3,4)5/h6-15,17,19-21,36H,16,18H2,1-5H3,(H,42,43)/t36-/m0/s1
InChIKeyCVQVWIYQKJAYDO-BHVANESWSA-N
XLogP8.38
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.72
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[6-methyl-2-[3-(2-methylphenyl)phenyl]-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-methyl-2-[3-(2-methylphenyl)phenyl]-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[6-methyl-2-[3-(2-methylphenyl)phenyl]-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86302146) is (2S)-2-[6-methyl-2-[3-(2-methylphenyl)phenyl]-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[6-methyl-2-[3-(2-methylphenyl)phenyl]-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[6-methyl-2-[3-(2-methylphenyl)phenyl]-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccccc1-c1cccc(-c2cc3c(-c4ccc5c6c(ccnc46)CCO5)c([C@H](OC(C)(C)C)C(=O)O)c(C)cn3n2)c1.
What is the InChIKey of (2S)-2-[6-methyl-2-[3-(2-methylphenyl)phenyl]-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is CVQVWIYQKJAYDO-BHVANESWSA-N. The full InChI is InChI=1S/C38H35N3O4/c1-22-9-6-7-12-27(22)25-10-8-11-26(19-25)29-20-30-34(28-13-14-31-33-24(16-18-44-31)15-17-39-35(28)33)32(23(2)21-41(30)40-29)36(37(42)43)45-38(3,4)5/h6-15,17,19-21,36H,16,18H2,1-5H3,(H,42,43)/t36-/m0/s1.
What are the key properties of (2S)-2-[6-methyl-2-[3-(2-methylphenyl)phenyl]-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[6-methyl-2-[3-(2-methylphenyl)phenyl]-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 597.72 g/mol, XLogP of 8.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-methyl-2-[3-(2-methylphenyl)phenyl]-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86302146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).