1-[3-[5-(difluoromethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one

C27H30F3N5O3 — CID 153169195

IUPAC1-[3-[5-(difluoromethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
SMILESCCC(=O)N1CCc2c(c(Nc3cc(C(F)F)c(-c4ccnc(OC)c4)cc3F)nn2C2CCOCC2)C1
InChIInChI=1S/C27H30F3N5O3/c1-3-25(36)34-9-5-23-20(15-34)27(33-35(23)17-6-10-38-11-7-17)32-22-14-19(26(29)30)18(13-21(22)28)16-4-8-31-24(12-16)37-2/h4,8,12-14,17,26H,3,5-7,9-11,15H2,1-2H3,(H,32,33)
InChIKeyWDWGNNBRQIUHAV-UHFFFAOYSA-N
MW529.56 g/mol
LogP5.42
Rot. Bonds7

About 1-[3-[5-(difluoromethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one

1-[3-[5-(difluoromethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one (PubChem CID 153169195) has the molecular formula C27H30F3N5O3 and a molecular weight of 529.56 g/mol. Its IUPAC name is 1-[3-[5-(difluoromethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-[5-(difluoromethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
PubChem CID153169195
Molecular FormulaC27H30F3N5O3
Molecular Weight529.56 g/mol
Exact Mass529.23
IUPAC Name1-[3-[5-(difluoromethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
SMILESCCC(=O)N1CCc2c(c(Nc3cc(C(F)F)c(-c4ccnc(OC)c4)cc3F)nn2C2CCOCC2)C1
InChIInChI=1S/C27H30F3N5O3/c1-3-25(36)34-9-5-23-20(15-34)27(33-35(23)17-6-10-38-11-7-17)32-22-14-19(26(29)30)18(13-21(22)28)16-4-8-31-24(12-16)37-2/h4,8,12-14,17,26H,3,5-7,9-11,15H2,1-2H3,(H,32,33)
InChIKeyWDWGNNBRQIUHAV-UHFFFAOYSA-N
XLogP5.42
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.56
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[3-[5-(difluoromethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one with MolForge

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Related Compounds

1-[4-[4-[(1S)-1-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]ethyl]phenyl]piperazin-1-yl]ethanone
CID 155587423
1-[4-[2-Fluoro-4-[1-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]cyclopropyl]phenyl]piperazin-1-yl]ethanone
CID 155587426
1-[4-[4-[1-[[6-[[6-(Trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]cyclopropyl]phenyl]piperazin-1-yl]ethanone
CID 155587433
1-[4-[4-[(1R)-1-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]ethyl]phenyl]piperazin-1-yl]ethanone
CID 155587437
1-[4-[4-[1-[[6-[[6-(Trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]ethyl]phenyl]piperazin-1-yl]ethanone
CID 155587445
1-[4-[4-[[[6-[[6-(Difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]-2-fluorophenyl]piperazin-1-yl]ethanone
CID 155770087
1-[5-[4-[[[6-[[6-(Difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
CID 155770092
1-[4-[4-[[[6-[[6-(Difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 155770108
5-methyl-N-[6-(pyridin-2-ylmethoxy)pyridazin-3-yl]-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
CID 12017598
N-[1-[4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide
CID 56671794
US9763922, Example 266
CID 121372623
US9763922, Example 142
CID 121372865

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(difluoromethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one?
The IUPAC name of 1-[3-[5-(difluoromethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one (CID 153169195) is 1-[3-[5-(difluoromethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one.
What is the SMILES notation for 1-[3-[5-(difluoromethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one?
The canonical SMILES for 1-[3-[5-(difluoromethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one is CCC(=O)N1CCc2c(c(Nc3cc(C(F)F)c(-c4ccnc(OC)c4)cc3F)nn2C2CCOCC2)C1.
What is the InChIKey of 1-[3-[5-(difluoromethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one?
The InChIKey is WDWGNNBRQIUHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O3/c1-3-25(36)34-9-5-23-20(15-34)27(33-35(23)17-6-10-38-11-7-17)32-22-14-19(26(29)30)18(13-21(22)28)16-4-8-31-24(12-16)37-2/h4,8,12-14,17,26H,3,5-7,9-11,15H2,1-2H3,(H,32,33).
What are the key properties of 1-[3-[5-(difluoromethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one?
1-[3-[5-(difluoromethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one has a molecular weight of 529.56 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(difluoromethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one is sourced from PubChem (CID 153169195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).