1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(1,3-difluoropropan-2-yloxy)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

C21H25F2N3O2 — CID 118075422

IUPAC1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(1,3-difluoropropan-2-yloxy)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3cnn(C4CC4)c3)c(OC(CF)CF)c2CC[C@@H]1C
InChIInChI=1S/C21H25F2N3O2/c1-13-3-6-19-20(26(13)14(2)27)8-7-18(21(19)28-17(9-22)10-23)15-11-24-25(12-15)16-4-5-16/h7-8,11-13,16-17H,3-6,9-10H2,1-2H3/t13-/m0/s1
InChIKeyFZNTXSHCZYARCZ-ZDUSSCGKSA-N
MW389.45 g/mol
LogP4.26
Rot. Bonds6

About 1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(1,3-difluoropropan-2-yloxy)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(1,3-difluoropropan-2-yloxy)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 118075422) has the molecular formula C21H25F2N3O2 and a molecular weight of 389.45 g/mol. Its IUPAC name is 1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(1,3-difluoropropan-2-yloxy)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(1,3-difluoropropan-2-yloxy)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID118075422
Molecular FormulaC21H25F2N3O2
Molecular Weight389.45 g/mol
Exact Mass389.19
IUPAC Name1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(1,3-difluoropropan-2-yloxy)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3cnn(C4CC4)c3)c(OC(CF)CF)c2CC[C@@H]1C
InChIInChI=1S/C21H25F2N3O2/c1-13-3-6-19-20(26(13)14(2)27)8-7-18(21(19)28-17(9-22)10-23)15-11-24-25(12-15)16-4-5-16/h7-8,11-13,16-17H,3-6,9-10H2,1-2H3/t13-/m0/s1
InChIKeyFZNTXSHCZYARCZ-ZDUSSCGKSA-N
XLogP4.26
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(1,3-difluoropropan-2-yloxy)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(1,3-difluoropropan-2-yloxy)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 118075422) is 1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(1,3-difluoropropan-2-yloxy)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(1,3-difluoropropan-2-yloxy)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(1,3-difluoropropan-2-yloxy)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccc(-c3cnn(C4CC4)c3)c(OC(CF)CF)c2CC[C@@H]1C.
What is the InChIKey of 1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(1,3-difluoropropan-2-yloxy)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is FZNTXSHCZYARCZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H25F2N3O2/c1-13-3-6-19-20(26(13)14(2)27)8-7-18(21(19)28-17(9-22)10-23)15-11-24-25(12-15)16-4-5-16/h7-8,11-13,16-17H,3-6,9-10H2,1-2H3/t13-/m0/s1.
What are the key properties of 1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(1,3-difluoropropan-2-yloxy)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(1,3-difluoropropan-2-yloxy)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 389.45 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(1,3-difluoropropan-2-yloxy)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 118075422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).