1-[3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one

C19H18F6N6O — CID 167601699

IUPAC1-[3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)N1C2C=C(c3nc(Nc4cnn(C(F)F)c4)ncc3F)CC1CC2
InChIInChI=1S/C19H18F6N6O/c20-14-8-26-18(28-11-7-27-30(9-11)17(21)22)29-16(14)10-5-12-1-2-13(6-10)31(12)15(32)3-4-19(23,24)25/h5,7-9,12-13,17H,1-4,6H2,(H,26,28,29)
InChIKeyJVAWOYYCXRWYHI-UHFFFAOYSA-N
MW460.38 g/mol
LogP4.44
Rot. Bonds6

About 1-[3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one

1-[3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one (PubChem CID 167601699) has the molecular formula C19H18F6N6O and a molecular weight of 460.38 g/mol. Its IUPAC name is 1-[3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one
PubChem CID167601699
Molecular FormulaC19H18F6N6O
Molecular Weight460.38 g/mol
Exact Mass460.14
IUPAC Name1-[3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)N1C2C=C(c3nc(Nc4cnn(C(F)F)c4)ncc3F)CC1CC2
InChIInChI=1S/C19H18F6N6O/c20-14-8-26-18(28-11-7-27-30(9-11)17(21)22)29-16(14)10-5-12-1-2-13(6-10)31(12)15(32)3-4-19(23,24)25/h5,7-9,12-13,17H,1-4,6H2,(H,26,28,29)
InChIKeyJVAWOYYCXRWYHI-UHFFFAOYSA-N
XLogP4.44
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.38
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one (CID 167601699) is 1-[3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one is O=C(CCC(F)(F)F)N1C2C=C(c3nc(Nc4cnn(C(F)F)c4)ncc3F)CC1CC2.
What is the InChIKey of 1-[3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one?
The InChIKey is JVAWOYYCXRWYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F6N6O/c20-14-8-26-18(28-11-7-27-30(9-11)17(21)22)29-16(14)10-5-12-1-2-13(6-10)31(12)15(32)3-4-19(23,24)25/h5,7-9,12-13,17H,1-4,6H2,(H,26,28,29).
What are the key properties of 1-[3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one?
1-[3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one has a molecular weight of 460.38 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 167601699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).