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

C26H33FN6O3 — CID 170101723

IUPAC3-[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
SMILESCC(F)c1nn(C2CCC(CO)CC2)cc1CCC(=O)c1cnn2ccc(N3C[C@H]4C[C@@H]3CO4)nc12
InChIInChI=1S/C26H33FN6O3/c1-16(27)25-18(12-33(30-25)19-5-2-17(14-34)3-6-19)4-7-23(35)22-11-28-32-9-8-24(29-26(22)32)31-13-21-10-20(31)15-36-21/h8-9,11-12,16-17,19-21,34H,2-7,10,13-15H2,1H3/t16?,17?,19?,20-,21-/m1/s1
InChIKeyCRMSYXFDMRYJFF-ZVMPEUKOSA-N
MW496.59 g/mol
LogP3.47
Rot. Bonds8

About 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

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 (PubChem CID 170101723) has the molecular formula C26H33FN6O3 and a molecular weight of 496.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID170101723
Molecular FormulaC26H33FN6O3
Molecular Weight496.59 g/mol
Exact Mass496.26
IUPAC Name3-[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
SMILESCC(F)c1nn(C2CCC(CO)CC2)cc1CCC(=O)c1cnn2ccc(N3C[C@H]4C[C@@H]3CO4)nc12
InChIInChI=1S/C26H33FN6O3/c1-16(27)25-18(12-33(30-25)19-5-2-17(14-34)3-6-19)4-7-23(35)22-11-28-32-9-8-24(29-26(22)32)31-13-21-10-20(31)15-36-21/h8-9,11-12,16-17,19-21,34H,2-7,10,13-15H2,1H3/t16?,17?,19?,20-,21-/m1/s1
InChIKeyCRMSYXFDMRYJFF-ZVMPEUKOSA-N
XLogP3.47
TPSA97.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
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-[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-[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
3-(difluoromethyl)-1-[4-(iodomethyl)cyclohexyl]-N-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]pyrazol-4-amine
CID 170267291
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-[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
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
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
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-[1-cyclohexyl-3-(2-hydroxypropan-2-yl)pyrazol-4-yl]-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 169120801

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(F)c1nn(C2CCC(CO)CC2)cc1CCC(=O)c1cnn2ccc(N3C[C@H]4C[C@@H]3CO4)nc12.
What is the InChIKey of 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?
The InChIKey is CRMSYXFDMRYJFF-ZVMPEUKOSA-N. The full InChI is InChI=1S/C26H33FN6O3/c1-16(27)25-18(12-33(30-25)19-5-2-17(14-34)3-6-19)4-7-23(35)22-11-28-32-9-8-24(29-26(22)32)31-13-21-10-20(31)15-36-21/h8-9,11-12,16-17,19-21,34H,2-7,10,13-15H2,1H3/t16?,17?,19?,20-,21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 496.59 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170101723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).