(1S,1aS,6aR)-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 42607122

IUPAC(1S,1aS,6aR)-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
SMILESCc1c(COc2ccc3c(c2)C[C@H]2[C@H](C(=O)O)[C@@H]32)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)/t20-,22+,23+/m1/s1
InChIKeyUSNJOFAEMSHLRT-PUHATCMVSA-N
MW546.47 g/mol
LogP6.90
Rot. Bonds5

About (1S,1aS,6aR)-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

(1S,1aS,6aR)-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 42607122) has the molecular formula C28H20F6N2O3 and a molecular weight of 546.47 g/mol. Its IUPAC name is (1S,1aS,6aR)-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 Name(1S,1aS,6aR)-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 CID42607122
Molecular FormulaC28H20F6N2O3
Molecular Weight546.47 g/mol
Exact Mass546.14
IUPAC Name(1S,1aS,6aR)-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
SMILESCc1c(COc2ccc3c(c2)C[C@H]2[C@H](C(=O)O)[C@@H]32)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)/t20-,22+,23+/m1/s1
InChIKeyUSNJOFAEMSHLRT-PUHATCMVSA-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 (1S,1aS,6aR)-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 (1S,1aS,6aR)-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 (1S,1aS,6aR)-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 42607122) is (1S,1aS,6aR)-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 (1S,1aS,6aR)-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 (1S,1aS,6aR)-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)C[C@H]2[C@H](C(=O)O)[C@@H]32)cccc1-c1c(C(F)(F)F)nc2cc(C(F)(F)F)ccn12.
What is the InChIKey of (1S,1aS,6aR)-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-PUHATCMVSA-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)/t20-,22+,23+/m1/s1.
What are the key properties of (1S,1aS,6aR)-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?
(1S,1aS,6aR)-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 (1S,1aS,6aR)-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 42607122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).