4-[1-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carbonitrile

C29H30F2N6O2 — CID 121373348

IUPAC4-[1-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carbonitrile
SMILESCC(=O)N1CCc2c(c(N3CCCc4cc(-c5ccnc(C#N)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1
InChIInChI=1S/C29H30F2N6O2/c1-18(38)35-10-5-26-25(17-35)29(34-37(26)22-6-11-39-12-7-22)36-9-2-3-20-14-23(24(28(30)31)15-27(20)36)19-4-8-33-21(13-19)16-32/h4,8,13-15,22,28H,2-3,5-7,9-12,17H2,1H3
InChIKeyDQTJCNGOOKMKDZ-UHFFFAOYSA-N
MW532.60 g/mol
LogP5.09
Rot. Bonds4

About 4-[1-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carbonitrile

4-[1-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carbonitrile (PubChem CID 121373348) has the molecular formula C29H30F2N6O2 and a molecular weight of 532.60 g/mol. Its IUPAC name is 4-[1-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[1-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carbonitrile
PubChem CID121373348
Molecular FormulaC29H30F2N6O2
Molecular Weight532.60 g/mol
Exact Mass532.24
IUPAC Name4-[1-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carbonitrile
SMILESCC(=O)N1CCc2c(c(N3CCCc4cc(-c5ccnc(C#N)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1
InChIInChI=1S/C29H30F2N6O2/c1-18(38)35-10-5-26-25(17-35)29(34-37(26)22-6-11-39-12-7-22)36-9-2-3-20-14-23(24(28(30)31)15-27(20)36)19-4-8-33-21(13-19)16-32/h4,8,13-15,22,28H,2-3,5-7,9-12,17H2,1H3
InChIKeyDQTJCNGOOKMKDZ-UHFFFAOYSA-N
XLogP5.09
TPSA87.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.60
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carbonitrile?
The IUPAC name of 4-[1-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carbonitrile (CID 121373348) is 4-[1-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[1-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[1-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carbonitrile is CC(=O)N1CCc2c(c(N3CCCc4cc(-c5ccnc(C#N)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1.
What is the InChIKey of 4-[1-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carbonitrile?
The InChIKey is DQTJCNGOOKMKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N6O2/c1-18(38)35-10-5-26-25(17-35)29(34-37(26)22-6-11-39-12-7-22)36-9-2-3-20-14-23(24(28(30)31)15-27(20)36)19-4-8-33-21(13-19)16-32/h4,8,13-15,22,28H,2-3,5-7,9-12,17H2,1H3.
What are the key properties of 4-[1-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carbonitrile?
4-[1-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carbonitrile has a molecular weight of 532.60 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 121373348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).