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[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-[4-[3-[4-(6-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]piperazin-1-yl]methanol

C25H29F3N8O — CID 123796619

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-[4-[3-[4-(6-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]piperazin-1-yl]methanol
SMILESCC1Cc2c(ncnc2-c2cnn(C3CC(N4CCN(C(O)c5ccnc(C(F)F)c5F)CC4)C3)c2)N1
InChIInChI=1S/C25H29F3N8O/c1-14-8-19-21(30-13-31-24(19)33-14)15-11-32-36(12-15)17-9-16(10-17)34-4-6-35(7-5-34)25(37)18-2-3-29-22(20(18)26)23(27)28/h2-3,11-14,16-17,23,25,37H,4-10H2,1H3,(H,30,31,33)
InChIKeyTWZLUWDRXSIHDK-UHFFFAOYSA-N
MW514.56 g/mol
LogP3.18
Rot. Bonds6

About [2-(difluoromethyl)-3-fluoro-4-pyridinyl]-[4-[3-[4-(6-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]piperazin-1-yl]methanol

[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-[4-[3-[4-(6-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]piperazin-1-yl]methanol (PubChem CID 123796619) has the molecular formula C25H29F3N8O and a molecular weight of 514.56 g/mol. Its IUPAC name is [2-(difluoromethyl)-3-fluoro-4-pyridinyl]-[4-[3-[4-(6-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]piperazin-1-yl]methanol.

Molecular Properties

Compound Name[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-[4-[3-[4-(6-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]piperazin-1-yl]methanol
PubChem CID123796619
Molecular FormulaC25H29F3N8O
Molecular Weight514.56 g/mol
Exact Mass514.24
IUPAC Name[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-[4-[3-[4-(6-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]piperazin-1-yl]methanol
SMILESCC1Cc2c(ncnc2-c2cnn(C3CC(N4CCN(C(O)c5ccnc(C(F)F)c5F)CC4)C3)c2)N1
InChIInChI=1S/C25H29F3N8O/c1-14-8-19-21(30-13-31-24(19)33-14)15-11-32-36(12-15)17-9-16(10-17)34-4-6-35(7-5-34)25(37)18-2-3-29-22(20(18)26)23(27)28/h2-3,11-14,16-17,23,25,37H,4-10H2,1H3,(H,30,31,33)
InChIKeyTWZLUWDRXSIHDK-UHFFFAOYSA-N
XLogP3.18
TPSA95.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.56
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [2-(difluoromethyl)-3-fluoro-4-pyridinyl]-[4-[3-[4-(6-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]piperazin-1-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(difluoromethyl)-3-fluoro-4-pyridinyl]-[4-[3-[4-(6-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]piperazin-1-yl]methanol?
The IUPAC name of [2-(difluoromethyl)-3-fluoro-4-pyridinyl]-[4-[3-[4-(6-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]piperazin-1-yl]methanol (CID 123796619) is [2-(difluoromethyl)-3-fluoro-4-pyridinyl]-[4-[3-[4-(6-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]piperazin-1-yl]methanol.
What is the SMILES notation for [2-(difluoromethyl)-3-fluoro-4-pyridinyl]-[4-[3-[4-(6-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]piperazin-1-yl]methanol?
The canonical SMILES for [2-(difluoromethyl)-3-fluoro-4-pyridinyl]-[4-[3-[4-(6-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]piperazin-1-yl]methanol is CC1Cc2c(ncnc2-c2cnn(C3CC(N4CCN(C(O)c5ccnc(C(F)F)c5F)CC4)C3)c2)N1.
What is the InChIKey of [2-(difluoromethyl)-3-fluoro-4-pyridinyl]-[4-[3-[4-(6-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]piperazin-1-yl]methanol?
The InChIKey is TWZLUWDRXSIHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N8O/c1-14-8-19-21(30-13-31-24(19)33-14)15-11-32-36(12-15)17-9-16(10-17)34-4-6-35(7-5-34)25(37)18-2-3-29-22(20(18)26)23(27)28/h2-3,11-14,16-17,23,25,37H,4-10H2,1H3,(H,30,31,33).
What are the key properties of [2-(difluoromethyl)-3-fluoro-4-pyridinyl]-[4-[3-[4-(6-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]piperazin-1-yl]methanol?
[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-[4-[3-[4-(6-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]piperazin-1-yl]methanol has a molecular weight of 514.56 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(difluoromethyl)-3-fluoro-4-pyridinyl]-[4-[3-[4-(6-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]piperazin-1-yl]methanol is sourced from PubChem (CID 123796619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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