2-[2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-6-methyl-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]acetic acid

C31H23FN4O4 — CID 126627496

IUPAC2-[2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-6-methyl-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]acetic acid
SMILESCc1cn2nc(-c3ncc(Cc4ccc(F)cc4)o3)cc2c(-c2ccc3c4c(ccnc24)CCO3)c1CC(=O)O
InChIInChI=1S/C31H23FN4O4/c1-17-16-36-25(14-24(35-36)31-34-15-21(40-31)12-18-2-4-20(32)5-3-18)29(23(17)13-27(37)38)22-6-7-26-28-19(9-11-39-26)8-10-33-30(22)28/h2-8,10,14-16H,9,11-13H2,1H3,(H,37,38)
InChIKeyHFBGZCFGPTYNKI-UHFFFAOYSA-N
MW534.55 g/mol
LogP5.80
Rot. Bonds6

About 2-[2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-6-methyl-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]acetic acid

2-[2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-6-methyl-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]acetic acid (PubChem CID 126627496) has the molecular formula C31H23FN4O4 and a molecular weight of 534.55 g/mol. Its IUPAC name is 2-[2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-6-methyl-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]acetic acid.

Molecular Properties

Compound Name2-[2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-6-methyl-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]acetic acid
PubChem CID126627496
Molecular FormulaC31H23FN4O4
Molecular Weight534.55 g/mol
Exact Mass534.17
IUPAC Name2-[2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-6-methyl-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]acetic acid
SMILESCc1cn2nc(-c3ncc(Cc4ccc(F)cc4)o3)cc2c(-c2ccc3c4c(ccnc24)CCO3)c1CC(=O)O
InChIInChI=1S/C31H23FN4O4/c1-17-16-36-25(14-24(35-36)31-34-15-21(40-31)12-18-2-4-20(32)5-3-18)29(23(17)13-27(37)38)22-6-7-26-28-19(9-11-39-26)8-10-33-30(22)28/h2-8,10,14-16H,9,11-13H2,1H3,(H,37,38)
InChIKeyHFBGZCFGPTYNKI-UHFFFAOYSA-N
XLogP5.80
TPSA102.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.55
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-6-methyl-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]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-6-methyl-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]acetic acid?
The IUPAC name of 2-[2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-6-methyl-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]acetic acid (CID 126627496) is 2-[2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-6-methyl-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]acetic acid.
What is the SMILES notation for 2-[2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-6-methyl-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]acetic acid?
The canonical SMILES for 2-[2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-6-methyl-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]acetic acid is Cc1cn2nc(-c3ncc(Cc4ccc(F)cc4)o3)cc2c(-c2ccc3c4c(ccnc24)CCO3)c1CC(=O)O.
What is the InChIKey of 2-[2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-6-methyl-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]acetic acid?
The InChIKey is HFBGZCFGPTYNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23FN4O4/c1-17-16-36-25(14-24(35-36)31-34-15-21(40-31)12-18-2-4-20(32)5-3-18)29(23(17)13-27(37)38)22-6-7-26-28-19(9-11-39-26)8-10-33-30(22)28/h2-8,10,14-16H,9,11-13H2,1H3,(H,37,38).
What are the key properties of 2-[2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-6-methyl-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]acetic acid?
2-[2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-6-methyl-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]acetic acid has a molecular weight of 534.55 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-6-methyl-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]acetic acid is sourced from PubChem (CID 126627496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).