1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7H-cyclopenta[c]pyridin-5-yl]propan-1-one

C25H24F2N4O — CID 157406514

IUPAC1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7H-cyclopenta[c]pyridin-5-yl]propan-1-one
SMILESCCC(=O)C1=CCc2cnc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)cc21
InChIInChI=1S/C25H24F2N4O/c1-3-23(32)18-7-6-16-12-28-24(11-20(16)18)31-8-4-5-15-9-19(17-13-29-30(2)14-17)21(25(26)27)10-22(15)31/h7,9-14,25H,3-6,8H2,1-2H3
InChIKeyXDAIZJZPOMGIDB-UHFFFAOYSA-N
MW434.49 g/mol
LogP5.42
Rot. Bonds5

About 1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7H-cyclopenta[c]pyridin-5-yl]propan-1-one

1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7H-cyclopenta[c]pyridin-5-yl]propan-1-one (PubChem CID 157406514) has the molecular formula C25H24F2N4O and a molecular weight of 434.49 g/mol. Its IUPAC name is 1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7H-cyclopenta[c]pyridin-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7H-cyclopenta[c]pyridin-5-yl]propan-1-one
PubChem CID157406514
Molecular FormulaC25H24F2N4O
Molecular Weight434.49 g/mol
Exact Mass434.19
IUPAC Name1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7H-cyclopenta[c]pyridin-5-yl]propan-1-one
SMILESCCC(=O)C1=CCc2cnc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)cc21
InChIInChI=1S/C25H24F2N4O/c1-3-23(32)18-7-6-16-12-28-24(11-20(16)18)31-8-4-5-15-9-19(17-13-29-30(2)14-17)21(25(26)27)10-22(15)31/h7,9-14,25H,3-6,8H2,1-2H3
InChIKeyXDAIZJZPOMGIDB-UHFFFAOYSA-N
XLogP5.42
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.49
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7H-cyclopenta[c]pyridin-5-yl]propan-1-one?
The IUPAC name of 1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7H-cyclopenta[c]pyridin-5-yl]propan-1-one (CID 157406514) is 1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7H-cyclopenta[c]pyridin-5-yl]propan-1-one.
What is the SMILES notation for 1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7H-cyclopenta[c]pyridin-5-yl]propan-1-one?
The canonical SMILES for 1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7H-cyclopenta[c]pyridin-5-yl]propan-1-one is CCC(=O)C1=CCc2cnc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)cc21.
What is the InChIKey of 1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7H-cyclopenta[c]pyridin-5-yl]propan-1-one?
The InChIKey is XDAIZJZPOMGIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O/c1-3-23(32)18-7-6-16-12-28-24(11-20(16)18)31-8-4-5-15-9-19(17-13-29-30(2)14-17)21(25(26)27)10-22(15)31/h7,9-14,25H,3-6,8H2,1-2H3.
What are the key properties of 1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7H-cyclopenta[c]pyridin-5-yl]propan-1-one?
1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7H-cyclopenta[c]pyridin-5-yl]propan-1-one has a molecular weight of 434.49 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7H-cyclopenta[c]pyridin-5-yl]propan-1-one is sourced from PubChem (CID 157406514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).