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

C28H20F6N2O3 — CID 74818949

IUPAC4-[[3-[2,7-bis(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
SMILESCc1c(COc2ccc3c(c2)CC2C(C(=O)O)C32)cccc1-c1c(C(F)(F)F)nc2cc(C(F)(F)F)ccn12
InChIInChI=1S/C28H20F6N2O3/c1-13-14(12-39-17-5-6-19-15(9-17)10-20-22(19)23(20)26(37)38)3-2-4-18(13)24-25(28(32,33)34)35-21-11-16(27(29,30)31)7-8-36(21)24/h2-9,11,20,22-23H,10,12H2,1H3,(H,37,38)
InChIKeyUSNJOFAEMSHLRT-UHFFFAOYSA-N
MW546.47 g/mol
LogP6.90
Rot. Bonds5

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

4-[[3-[2,7-bis(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid (PubChem CID 74818949) has the molecular formula C28H20F6N2O3 and a molecular weight of 546.47 g/mol. Its IUPAC name is 4-[[3-[2,7-bis(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-[2,7-bis(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
PubChem CID74818949
Molecular FormulaC28H20F6N2O3
Molecular Weight546.47 g/mol
Exact Mass546.14
IUPAC Name4-[[3-[2,7-bis(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
SMILESCc1c(COc2ccc3c(c2)CC2C(C(=O)O)C32)cccc1-c1c(C(F)(F)F)nc2cc(C(F)(F)F)ccn12
InChIInChI=1S/C28H20F6N2O3/c1-13-14(12-39-17-5-6-19-15(9-17)10-20-22(19)23(20)26(37)38)3-2-4-18(13)24-25(28(32,33)34)35-21-11-16(27(29,30)31)7-8-36(21)24/h2-9,11,20,22-23H,10,12H2,1H3,(H,37,38)
InChIKeyUSNJOFAEMSHLRT-UHFFFAOYSA-N
XLogP6.90
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.47
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[3-[2,7-bis(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 4-[[3-[2,7-bis(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 4-[[3-[2,7-bis(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid (CID 74818949) is 4-[[3-[2,7-bis(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 4-[[3-[2,7-bis(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 4-[[3-[2,7-bis(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid is Cc1c(COc2ccc3c(c2)CC2C(C(=O)O)C32)cccc1-c1c(C(F)(F)F)nc2cc(C(F)(F)F)ccn12.
What is the InChIKey of 4-[[3-[2,7-bis(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The InChIKey is USNJOFAEMSHLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F6N2O3/c1-13-14(12-39-17-5-6-19-15(9-17)10-20-22(19)23(20)26(37)38)3-2-4-18(13)24-25(28(32,33)34)35-21-11-16(27(29,30)31)7-8-36(21)24/h2-9,11,20,22-23H,10,12H2,1H3,(H,37,38).
What are the key properties of 4-[[3-[2,7-bis(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
4-[[3-[2,7-bis(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 546.47 g/mol, XLogP of 6.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2,7-bis(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 74818949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).