2-[3-(difluoromethyl)-1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]-1-[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone

C25H31F2N7O2 — CID 158821000

IUPAC2-[3-(difluoromethyl)-1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]-1-[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
SMILESCC(C)N1CCC(n2cc(CC(=O)c3cnn4ccc(N5C[C@@H]6C[C@H]5CO6)nc34)c(C(F)F)n2)CC1
InChIInChI=1S/C25H31F2N7O2/c1-15(2)31-6-3-17(4-7-31)34-12-16(23(30-34)24(26)27)9-21(35)20-11-28-33-8-5-22(29-25(20)33)32-13-19-10-18(32)14-36-19/h5,8,11-12,15,17-19,24H,3-4,6-7,9-10,13-14H2,1-2H3/t18-,19-/m0/s1
InChIKeyIVWIJJCCYPCJHU-OALUTQOASA-N
MW499.57 g/mol
LogP3.31
Rot. Bonds7

About 2-[3-(difluoromethyl)-1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]-1-[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone

2-[3-(difluoromethyl)-1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]-1-[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone (PubChem CID 158821000) has the molecular formula C25H31F2N7O2 and a molecular weight of 499.57 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]-1-[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]-1-[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
PubChem CID158821000
Molecular FormulaC25H31F2N7O2
Molecular Weight499.57 g/mol
Exact Mass499.25
IUPAC Name2-[3-(difluoromethyl)-1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]-1-[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
SMILESCC(C)N1CCC(n2cc(CC(=O)c3cnn4ccc(N5C[C@@H]6C[C@H]5CO6)nc34)c(C(F)F)n2)CC1
InChIInChI=1S/C25H31F2N7O2/c1-15(2)31-6-3-17(4-7-31)34-12-16(23(30-34)24(26)27)9-21(35)20-11-28-33-8-5-22(29-25(20)33)32-13-19-10-18(32)14-36-19/h5,8,11-12,15,17-19,24H,3-4,6-7,9-10,13-14H2,1-2H3/t18-,19-/m0/s1
InChIKeyIVWIJJCCYPCJHU-OALUTQOASA-N
XLogP3.31
TPSA80.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[3-(difluoromethyl)-1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]-1-[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone with MolForge

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Related Compounds

3-[3-(1-fluoroethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]-1-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]propan-1-one
CID 170101723
N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;1-methylpiperidin-4-ol
CID 176684961
N-[1-[4-(1-acetylpiperidin-4-yl)oxycyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 175626684
N-[3-(difluoromethyl)-1-[4-[(2,4-dihydroxypiperidin-1-yl)methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 176684957
ethyl 4-[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]benzoate
CID 146599460
2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-[(2R,6R)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
CID 160837261
N-[3-(difluoromethyl)-1-iodopyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 174251477
N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]-5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146598582
tert-butyl 4-[3-[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]prop-1-ynyl]piperidine-1-carboxylate
CID 171773701
N-[1-[4-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 156904496
N-[1-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 167439877
N-[6-(difluoromethyl)-2-methylindazol-5-yl]-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;ethane;propane
CID 166537072

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]-1-[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The IUPAC name of 2-[3-(difluoromethyl)-1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]-1-[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone (CID 158821000) is 2-[3-(difluoromethyl)-1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]-1-[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone.
What is the SMILES notation for 2-[3-(difluoromethyl)-1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]-1-[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The canonical SMILES for 2-[3-(difluoromethyl)-1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]-1-[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone is CC(C)N1CCC(n2cc(CC(=O)c3cnn4ccc(N5C[C@@H]6C[C@H]5CO6)nc34)c(C(F)F)n2)CC1.
What is the InChIKey of 2-[3-(difluoromethyl)-1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]-1-[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The InChIKey is IVWIJJCCYPCJHU-OALUTQOASA-N. The full InChI is InChI=1S/C25H31F2N7O2/c1-15(2)31-6-3-17(4-7-31)34-12-16(23(30-34)24(26)27)9-21(35)20-11-28-33-8-5-22(29-25(20)33)32-13-19-10-18(32)14-36-19/h5,8,11-12,15,17-19,24H,3-4,6-7,9-10,13-14H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of 2-[3-(difluoromethyl)-1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]-1-[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
2-[3-(difluoromethyl)-1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]-1-[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone has a molecular weight of 499.57 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]-1-[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone is sourced from PubChem (CID 158821000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).