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

C37H32FN3O4 — CID 118909575

IUPAC(2S)-2-[2-[3-(4-fluorophenyl)phenyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(-c3cccc(-c4ccc(F)cc4)c3)cn2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C37H32FN3O4/c1-21-18-30-40-28(25-7-5-6-24(19-25)22-8-10-26(38)11-9-22)20-41(30)34(31(21)35(36(42)43)45-37(2,3)4)27-12-13-29-32-23(15-17-44-29)14-16-39-33(27)32/h5-14,16,18-20,35H,15,17H2,1-4H3,(H,42,43)/t35-/m0/s1
InChIKeyMIWLOURHOLZMBG-DHUJRADRSA-N
MW601.68 g/mol
LogP8.21
Rot. Bonds6

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

(2S)-2-[2-[3-(4-fluorophenyl)phenyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118909575) has the molecular formula C37H32FN3O4 and a molecular weight of 601.68 g/mol. Its IUPAC name is (2S)-2-[2-[3-(4-fluorophenyl)phenyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[2-[3-(4-fluorophenyl)phenyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118909575
Molecular FormulaC37H32FN3O4
Molecular Weight601.68 g/mol
Exact Mass601.24
IUPAC Name(2S)-2-[2-[3-(4-fluorophenyl)phenyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(-c3cccc(-c4ccc(F)cc4)c3)cn2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C37H32FN3O4/c1-21-18-30-40-28(25-7-5-6-24(19-25)22-8-10-26(38)11-9-22)20-41(30)34(31(21)35(36(42)43)45-37(2,3)4)27-12-13-29-32-23(15-17-44-29)14-16-39-33(27)32/h5-14,16,18-20,35H,15,17H2,1-4H3,(H,42,43)/t35-/m0/s1
InChIKeyMIWLOURHOLZMBG-DHUJRADRSA-N
XLogP8.21
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.68
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[2-[3-(4-fluorophenyl)phenyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)imidazo[1,2-a]pyridin-6-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-[2-[3-(4-fluorophenyl)phenyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[2-[3-(4-fluorophenyl)phenyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118909575) is (2S)-2-[2-[3-(4-fluorophenyl)phenyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[2-[3-(4-fluorophenyl)phenyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[2-[3-(4-fluorophenyl)phenyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(-c3cccc(-c4ccc(F)cc4)c3)cn2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[2-[3-(4-fluorophenyl)phenyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is MIWLOURHOLZMBG-DHUJRADRSA-N. The full InChI is InChI=1S/C37H32FN3O4/c1-21-18-30-40-28(25-7-5-6-24(19-25)22-8-10-26(38)11-9-22)20-41(30)34(31(21)35(36(42)43)45-37(2,3)4)27-12-13-29-32-23(15-17-44-29)14-16-39-33(27)32/h5-14,16,18-20,35H,15,17H2,1-4H3,(H,42,43)/t35-/m0/s1.
What are the key properties of (2S)-2-[2-[3-(4-fluorophenyl)phenyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[2-[3-(4-fluorophenyl)phenyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 601.68 g/mol, XLogP of 8.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[3-(4-fluorophenyl)phenyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118909575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).