1-[3-[4-(2-ethyl-3,4-difluorophenyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutan-1-one

C25H32F2N4O2 — CID 170244845

IUPAC1-[3-[4-(2-ethyl-3,4-difluorophenyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutan-1-one
SMILESCCc1c(C2CCN(C(=O)c3n[nH]c4c3CCN(C(=O)CC(C)C)C4)CC2)ccc(F)c1F
InChIInChI=1S/C25H32F2N4O2/c1-4-17-18(5-6-20(26)23(17)27)16-7-10-30(11-8-16)25(33)24-19-9-12-31(14-21(19)28-29-24)22(32)13-15(2)3/h5-6,15-16H,4,7-14H2,1-3H3,(H,28,29)
InChIKeyPEDTYVAAABMCFE-UHFFFAOYSA-N
MW458.55 g/mol
LogP4.20
Rot. Bonds5

About 1-[3-[4-(2-ethyl-3,4-difluorophenyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutan-1-one

1-[3-[4-(2-ethyl-3,4-difluorophenyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutan-1-one (PubChem CID 170244845) has the molecular formula C25H32F2N4O2 and a molecular weight of 458.55 g/mol. Its IUPAC name is 1-[3-[4-(2-ethyl-3,4-difluorophenyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[3-[4-(2-ethyl-3,4-difluorophenyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutan-1-one
PubChem CID170244845
Molecular FormulaC25H32F2N4O2
Molecular Weight458.55 g/mol
Exact Mass458.25
IUPAC Name1-[3-[4-(2-ethyl-3,4-difluorophenyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutan-1-one
SMILESCCc1c(C2CCN(C(=O)c3n[nH]c4c3CCN(C(=O)CC(C)C)C4)CC2)ccc(F)c1F
InChIInChI=1S/C25H32F2N4O2/c1-4-17-18(5-6-20(26)23(17)27)16-7-10-30(11-8-16)25(33)24-19-9-12-31(14-21(19)28-29-24)22(32)13-15(2)3/h5-6,15-16H,4,7-14H2,1-3H3,(H,28,29)
InChIKeyPEDTYVAAABMCFE-UHFFFAOYSA-N
XLogP4.20
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[3-[4-(2-ethyl-3,4-difluorophenyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutan-1-one with MolForge

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Related Compounds

1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutan-1-one
CID 118483401
[4-(2-ethyl-3,4-difluorophenyl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl)methanone
CID 170244141
[4-(2-ethyl-3-fluorophenyl)piperidin-1-yl]-[6-(2-methoxyethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone
CID 170244019
1-[3-[4-[3,4-difluoro-2-(1,2,2-trifluoroethenylsulfanyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone
CID 177334114
1-[3-[4-(3-fluoro-2-methylphenyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone
CID 123990638
3-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]butan-1-one
CID 137455812
1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]ethanone;[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-prop-1-en-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone
CID 167574235
4-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutanal
CID 118483530
[5-(cyclopropylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-[4-(2-ethyl-3-fluorophenyl)piperidin-1-yl]methanone
CID 170244009
[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-[6-(oxetan-3-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone
CID 118489405
1-[3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]propan-1-one
CID 123790468
[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(2-methoxyethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone
CID 118483498

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-ethyl-3,4-difluorophenyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[3-[4-(2-ethyl-3,4-difluorophenyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutan-1-one (CID 170244845) is 1-[3-[4-(2-ethyl-3,4-difluorophenyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[3-[4-(2-ethyl-3,4-difluorophenyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[3-[4-(2-ethyl-3,4-difluorophenyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutan-1-one is CCc1c(C2CCN(C(=O)c3n[nH]c4c3CCN(C(=O)CC(C)C)C4)CC2)ccc(F)c1F.
What is the InChIKey of 1-[3-[4-(2-ethyl-3,4-difluorophenyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutan-1-one?
The InChIKey is PEDTYVAAABMCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N4O2/c1-4-17-18(5-6-20(26)23(17)27)16-7-10-30(11-8-16)25(33)24-19-9-12-31(14-21(19)28-29-24)22(32)13-15(2)3/h5-6,15-16H,4,7-14H2,1-3H3,(H,28,29).
What are the key properties of 1-[3-[4-(2-ethyl-3,4-difluorophenyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutan-1-one?
1-[3-[4-(2-ethyl-3,4-difluorophenyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutan-1-one has a molecular weight of 458.55 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-ethyl-3,4-difluorophenyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutan-1-one is sourced from PubChem (CID 170244845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).