1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone

C31H35F2N7O2 — CID 171417324

IUPAC1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone
SMILESCC(=O)N1Cc2nc(C3CCN(C(=O)C4CC4)CC3)nc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c2C1
InChIInChI=1S/C31H35F2N7O2/c1-18(41)39-16-25-26(17-39)35-29(19-7-10-38(11-8-19)31(42)20-5-6-20)36-30(25)40-9-3-4-21-12-23(22-14-34-37(2)15-22)24(28(32)33)13-27(21)40/h12-15,19-20,28H,3-11,16-17H2,1-2H3
InChIKeyFVHNJZALRSZGPV-UHFFFAOYSA-N
MW575.66 g/mol
LogP4.88
Rot. Bonds5

About 1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone

1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone (PubChem CID 171417324) has the molecular formula C31H35F2N7O2 and a molecular weight of 575.66 g/mol. Its IUPAC name is 1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone
PubChem CID171417324
Molecular FormulaC31H35F2N7O2
Molecular Weight575.66 g/mol
Exact Mass575.28
IUPAC Name1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone
SMILESCC(=O)N1Cc2nc(C3CCN(C(=O)C4CC4)CC3)nc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c2C1
InChIInChI=1S/C31H35F2N7O2/c1-18(41)39-16-25-26(17-39)35-29(19-7-10-38(11-8-19)31(42)20-5-6-20)36-30(25)40-9-3-4-21-12-23(22-14-34-37(2)15-22)24(28(32)33)13-27(21)40/h12-15,19-20,28H,3-11,16-17H2,1-2H3
InChIKeyFVHNJZALRSZGPV-UHFFFAOYSA-N
XLogP4.88
TPSA87.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.66
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone with MolForge

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Related Compounds

Gne-049
CID 121373418
2,3-Dihydro-1-(5-methyl-1-phenylpyrazol4-yl carbonyl)-8-(4methylpiperazin-1-yl)pyrrolo[3,2-g]isoquinoline
CID 9955522
CID 121373316
CID 121373316
[8-(4-Methylpiperazin-1-yl)-2,3-dihydropyrrolo[3,2-g]isoquinolin-1-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone
CID 44404249
1-(1-Methyl-5-trifluoromethylpyrazol-4-carbonyl)-2,3-dihydro-8-(4-methylpiperazin-1-yl)pyrrolo[3,2-g]isoquinoline
CID 17947861
CID 121365519
CID 121365519
CID 121372830
CID 121372830
1-[1-cyclohexyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121373769
CID 121382912
CID 121382912
[(3S,4S)-1-[7-(difluoromethyl)-3-fluoroquinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134265434
[(3S,4S)-3-methyl-1-(7-phenylquinolin-4-yl)piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134276017
[(3S,4S)-1-[7-(1,1-difluoroethyl)-3-methylquinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134276024

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone (CID 171417324) is 1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone is CC(=O)N1Cc2nc(C3CCN(C(=O)C4CC4)CC3)nc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c2C1.
What is the InChIKey of 1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone?
The InChIKey is FVHNJZALRSZGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N7O2/c1-18(41)39-16-25-26(17-39)35-29(19-7-10-38(11-8-19)31(42)20-5-6-20)36-30(25)40-9-3-4-21-12-23(22-14-34-37(2)15-22)24(28(32)33)13-27(21)40/h12-15,19-20,28H,3-11,16-17H2,1-2H3.
What are the key properties of 1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone?
1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone has a molecular weight of 575.66 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 171417324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).