(1S,1aS,6aR)-4-[[3-[7-methoxy-2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid

C28H23F3N2O4 — CID 42607121

IUPAC(1S,1aS,6aR)-4-[[3-[7-methoxy-2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
SMILESCOc1ccn2c(-c3cccc(COc4ccc5c(c4)C[C@H]4[C@H](C(=O)O)[C@@H]54)c3C)c(C(F)(F)F)nc2c1
InChIInChI=1S/C28H23F3N2O4/c1-14-15(13-37-18-6-7-20-16(10-18)11-21-23(20)24(21)27(34)35)4-3-5-19(14)25-26(28(29,30)31)32-22-12-17(36-2)8-9-33(22)25/h3-10,12,21,23-24H,11,13H2,1-2H3,(H,34,35)/t21-,23+,24+/m1/s1
InChIKeyKKLHRCRHZDCVTD-NHTMILBNSA-N
MW508.50 g/mol
LogP5.89
Rot. Bonds6

About (1S,1aS,6aR)-4-[[3-[7-methoxy-2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid

(1S,1aS,6aR)-4-[[3-[7-methoxy-2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid (PubChem CID 42607121) has the molecular formula C28H23F3N2O4 and a molecular weight of 508.50 g/mol. Its IUPAC name is (1S,1aS,6aR)-4-[[3-[7-methoxy-2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,1aS,6aR)-4-[[3-[7-methoxy-2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
PubChem CID42607121
Molecular FormulaC28H23F3N2O4
Molecular Weight508.50 g/mol
Exact Mass508.16
IUPAC Name(1S,1aS,6aR)-4-[[3-[7-methoxy-2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
SMILESCOc1ccn2c(-c3cccc(COc4ccc5c(c4)C[C@H]4[C@H](C(=O)O)[C@@H]54)c3C)c(C(F)(F)F)nc2c1
InChIInChI=1S/C28H23F3N2O4/c1-14-15(13-37-18-6-7-20-16(10-18)11-21-23(20)24(21)27(34)35)4-3-5-19(14)25-26(28(29,30)31)32-22-12-17(36-2)8-9-33(22)25/h3-10,12,21,23-24H,11,13H2,1-2H3,(H,34,35)/t21-,23+,24+/m1/s1
InChIKeyKKLHRCRHZDCVTD-NHTMILBNSA-N
XLogP5.89
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.50
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,1aS,6aR)-4-[[3-[7-methoxy-2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,1aS,6aR)-4-[[3-[7-methoxy-2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The IUPAC name of (1S,1aS,6aR)-4-[[3-[7-methoxy-2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid (CID 42607121) is (1S,1aS,6aR)-4-[[3-[7-methoxy-2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid.
What is the SMILES notation for (1S,1aS,6aR)-4-[[3-[7-methoxy-2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The canonical SMILES for (1S,1aS,6aR)-4-[[3-[7-methoxy-2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid is COc1ccn2c(-c3cccc(COc4ccc5c(c4)C[C@H]4[C@H](C(=O)O)[C@@H]54)c3C)c(C(F)(F)F)nc2c1.
What is the InChIKey of (1S,1aS,6aR)-4-[[3-[7-methoxy-2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The InChIKey is KKLHRCRHZDCVTD-NHTMILBNSA-N. The full InChI is InChI=1S/C28H23F3N2O4/c1-14-15(13-37-18-6-7-20-16(10-18)11-21-23(20)24(21)27(34)35)4-3-5-19(14)25-26(28(29,30)31)32-22-12-17(36-2)8-9-33(22)25/h3-10,12,21,23-24H,11,13H2,1-2H3,(H,34,35)/t21-,23+,24+/m1/s1.
What are the key properties of (1S,1aS,6aR)-4-[[3-[7-methoxy-2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
(1S,1aS,6aR)-4-[[3-[7-methoxy-2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid has a molecular weight of 508.50 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1aS,6aR)-4-[[3-[7-methoxy-2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid is sourced from PubChem (CID 42607121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).