1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde

C28H33F4N7O — CID 139398831

IUPAC1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde
SMILESCn1cc(-c2cc3c(cc2C(F)F)N(c2nn(C4CCN(CC(F)F)CC4)c4c2CN(C=O)CC4)CCC3)cn1
InChIInChI=1S/C28H33F4N7O/c1-35-14-19(13-33-35)21-11-18-3-2-7-38(25(18)12-22(21)27(31)32)28-23-15-37(17-40)10-6-24(23)39(34-28)20-4-8-36(9-5-20)16-26(29)30/h11-14,17,20,26-27H,2-10,15-16H2,1H3
InChIKeyZCXXMMAOYDTRSI-UHFFFAOYSA-N
MW559.61 g/mol
LogP4.72
Rot. Bonds7

About 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde

1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde (PubChem CID 139398831) has the molecular formula C28H33F4N7O and a molecular weight of 559.61 g/mol. Its IUPAC name is 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde.

Molecular Properties

Compound Name1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde
PubChem CID139398831
Molecular FormulaC28H33F4N7O
Molecular Weight559.61 g/mol
Exact Mass559.27
IUPAC Name1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde
SMILESCn1cc(-c2cc3c(cc2C(F)F)N(c2nn(C4CCN(CC(F)F)CC4)c4c2CN(C=O)CC4)CCC3)cn1
InChIInChI=1S/C28H33F4N7O/c1-35-14-19(13-33-35)21-11-18-3-2-7-38(25(18)12-22(21)27(31)32)28-23-15-37(17-40)10-6-24(23)39(34-28)20-4-8-36(9-5-20)16-26(29)30/h11-14,17,20,26-27H,2-10,15-16H2,1H3
InChIKeyZCXXMMAOYDTRSI-UHFFFAOYSA-N
XLogP4.72
TPSA62.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.61
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde?
The IUPAC name of 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde (CID 139398831) is 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde.
What is the SMILES notation for 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde?
The canonical SMILES for 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde is Cn1cc(-c2cc3c(cc2C(F)F)N(c2nn(C4CCN(CC(F)F)CC4)c4c2CN(C=O)CC4)CCC3)cn1.
What is the InChIKey of 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde?
The InChIKey is ZCXXMMAOYDTRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F4N7O/c1-35-14-19(13-33-35)21-11-18-3-2-7-38(25(18)12-22(21)27(31)32)28-23-15-37(17-40)10-6-24(23)39(34-28)20-4-8-36(9-5-20)16-26(29)30/h11-14,17,20,26-27H,2-10,15-16H2,1H3.
What are the key properties of 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde?
1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde has a molecular weight of 559.61 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde is sourced from PubChem (CID 139398831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).