2-cyclopropyl-2,2-difluoro-1-[(4S)-4-(7-fluoro-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone

C19H16F3N3O2 — CID 169163627

IUPAC2-cyclopropyl-2,2-difluoro-1-[(4S)-4-(7-fluoro-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone
SMILESO=C(N1CCc2[nH]cnc2[C@H]1c1cc2cccc(F)c2o1)C(F)(F)C1CC1
InChIInChI=1S/C19H16F3N3O2/c20-12-3-1-2-10-8-14(27-17(10)12)16-15-13(23-9-24-15)6-7-25(16)18(26)19(21,22)11-4-5-11/h1-3,8-9,11,16H,4-7H2,(H,23,24)/t16-/m1/s1
InChIKeyRPEBZJPJFOIHBF-MRXNPFEDSA-N
MW375.35 g/mol
LogP3.81
Rot. Bonds3

About 2-cyclopropyl-2,2-difluoro-1-[(4S)-4-(7-fluoro-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone

2-cyclopropyl-2,2-difluoro-1-[(4S)-4-(7-fluoro-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone (PubChem CID 169163627) has the molecular formula C19H16F3N3O2 and a molecular weight of 375.35 g/mol. Its IUPAC name is 2-cyclopropyl-2,2-difluoro-1-[(4S)-4-(7-fluoro-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name2-cyclopropyl-2,2-difluoro-1-[(4S)-4-(7-fluoro-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone
PubChem CID169163627
Molecular FormulaC19H16F3N3O2
Molecular Weight375.35 g/mol
Exact Mass375.12
IUPAC Name2-cyclopropyl-2,2-difluoro-1-[(4S)-4-(7-fluoro-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone
SMILESO=C(N1CCc2[nH]cnc2[C@H]1c1cc2cccc(F)c2o1)C(F)(F)C1CC1
InChIInChI=1S/C19H16F3N3O2/c20-12-3-1-2-10-8-14(27-17(10)12)16-15-13(23-9-24-15)6-7-25(16)18(26)19(21,22)11-4-5-11/h1-3,8-9,11,16H,4-7H2,(H,23,24)/t16-/m1/s1
InChIKeyRPEBZJPJFOIHBF-MRXNPFEDSA-N
XLogP3.81
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-cyclopropyl-2,2-difluoro-1-[(4S)-4-(7-fluoro-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2,2-difluoro-1-[(4S)-4-(7-fluoro-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone?
The IUPAC name of 2-cyclopropyl-2,2-difluoro-1-[(4S)-4-(7-fluoro-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone (CID 169163627) is 2-cyclopropyl-2,2-difluoro-1-[(4S)-4-(7-fluoro-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 2-cyclopropyl-2,2-difluoro-1-[(4S)-4-(7-fluoro-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone?
The canonical SMILES for 2-cyclopropyl-2,2-difluoro-1-[(4S)-4-(7-fluoro-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone is O=C(N1CCc2[nH]cnc2[C@H]1c1cc2cccc(F)c2o1)C(F)(F)C1CC1.
What is the InChIKey of 2-cyclopropyl-2,2-difluoro-1-[(4S)-4-(7-fluoro-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone?
The InChIKey is RPEBZJPJFOIHBF-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H16F3N3O2/c20-12-3-1-2-10-8-14(27-17(10)12)16-15-13(23-9-24-15)6-7-25(16)18(26)19(21,22)11-4-5-11/h1-3,8-9,11,16H,4-7H2,(H,23,24)/t16-/m1/s1.
What are the key properties of 2-cyclopropyl-2,2-difluoro-1-[(4S)-4-(7-fluoro-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone?
2-cyclopropyl-2,2-difluoro-1-[(4S)-4-(7-fluoro-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone has a molecular weight of 375.35 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2,2-difluoro-1-[(4S)-4-(7-fluoro-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 169163627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).