2-[2-[(S)-cyclopropyl(hydroxy)methyl]-7-ethoxyimidazo[1,2-a]pyridin-6-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone

C21H20F3N3O3 — CID 164976433

IUPAC2-[2-[(S)-cyclopropyl(hydroxy)methyl]-7-ethoxyimidazo[1,2-a]pyridin-6-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESCCOc1cc2nc([C@@H](O)C3CC3)cn2cc1CC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C21H20F3N3O3/c1-2-30-17-9-19-26-15(20(29)12-6-7-12)11-27(19)10-13(17)8-16(28)14-4-3-5-18(25-14)21(22,23)24/h3-5,9-12,20,29H,2,6-8H2,1H3/t20-/m0/s1
InChIKeyDVTLHKPLJUYHRC-FQEVSTJZSA-N
MW419.40 g/mol
LogP4.02
Rot. Bonds7

About 2-[2-[(S)-cyclopropyl(hydroxy)methyl]-7-ethoxyimidazo[1,2-a]pyridin-6-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone

2-[2-[(S)-cyclopropyl(hydroxy)methyl]-7-ethoxyimidazo[1,2-a]pyridin-6-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone (PubChem CID 164976433) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is 2-[2-[(S)-cyclopropyl(hydroxy)methyl]-7-ethoxyimidazo[1,2-a]pyridin-6-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[2-[(S)-cyclopropyl(hydroxy)methyl]-7-ethoxyimidazo[1,2-a]pyridin-6-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone
PubChem CID164976433
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Name2-[2-[(S)-cyclopropyl(hydroxy)methyl]-7-ethoxyimidazo[1,2-a]pyridin-6-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESCCOc1cc2nc([C@@H](O)C3CC3)cn2cc1CC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C21H20F3N3O3/c1-2-30-17-9-19-26-15(20(29)12-6-7-12)11-27(19)10-13(17)8-16(28)14-4-3-5-18(25-14)21(22,23)24/h3-5,9-12,20,29H,2,6-8H2,1H3/t20-/m0/s1
InChIKeyDVTLHKPLJUYHRC-FQEVSTJZSA-N
XLogP4.02
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(S)-cyclopropyl(hydroxy)methyl]-7-ethoxyimidazo[1,2-a]pyridin-6-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone?
The IUPAC name of 2-[2-[(S)-cyclopropyl(hydroxy)methyl]-7-ethoxyimidazo[1,2-a]pyridin-6-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone (CID 164976433) is 2-[2-[(S)-cyclopropyl(hydroxy)methyl]-7-ethoxyimidazo[1,2-a]pyridin-6-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone.
What is the SMILES notation for 2-[2-[(S)-cyclopropyl(hydroxy)methyl]-7-ethoxyimidazo[1,2-a]pyridin-6-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone?
The canonical SMILES for 2-[2-[(S)-cyclopropyl(hydroxy)methyl]-7-ethoxyimidazo[1,2-a]pyridin-6-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone is CCOc1cc2nc([C@@H](O)C3CC3)cn2cc1CC(=O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of 2-[2-[(S)-cyclopropyl(hydroxy)methyl]-7-ethoxyimidazo[1,2-a]pyridin-6-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone?
The InChIKey is DVTLHKPLJUYHRC-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c1-2-30-17-9-19-26-15(20(29)12-6-7-12)11-27(19)10-13(17)8-16(28)14-4-3-5-18(25-14)21(22,23)24/h3-5,9-12,20,29H,2,6-8H2,1H3/t20-/m0/s1.
What are the key properties of 2-[2-[(S)-cyclopropyl(hydroxy)methyl]-7-ethoxyimidazo[1,2-a]pyridin-6-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone?
2-[2-[(S)-cyclopropyl(hydroxy)methyl]-7-ethoxyimidazo[1,2-a]pyridin-6-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone has a molecular weight of 419.40 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(S)-cyclopropyl(hydroxy)methyl]-7-ethoxyimidazo[1,2-a]pyridin-6-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 164976433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).