1-[4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-[(2R)-2-ethylpiperidin-1-yl]ethanone

C22H35F2N5O — CID 136892172

IUPAC1-[4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-[(2R)-2-ethylpiperidin-1-yl]ethanone
SMILESCC[C@@H]1CCCCN1CC(=O)N1CCC([C@@H]2C[C@H](C(F)F)n3nc(C)cc3N2)CC1
InChIInChI=1S/C22H35F2N5O/c1-3-17-6-4-5-9-28(17)14-21(30)27-10-7-16(8-11-27)18-13-19(22(23)24)29-20(25-18)12-15(2)26-29/h12,16-19,22,25H,3-11,13-14H2,1-2H3/t17-,18+,19-/m1/s1
InChIKeyQNIDJLJFXFDYKC-CEXWTWQISA-N
MW423.55 g/mol
LogP3.69
Rot. Bonds5

About 1-[4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-[(2R)-2-ethylpiperidin-1-yl]ethanone

1-[4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-[(2R)-2-ethylpiperidin-1-yl]ethanone (PubChem CID 136892172) has the molecular formula C22H35F2N5O and a molecular weight of 423.55 g/mol. Its IUPAC name is 1-[4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-[(2R)-2-ethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-[(2R)-2-ethylpiperidin-1-yl]ethanone
PubChem CID136892172
Molecular FormulaC22H35F2N5O
Molecular Weight423.55 g/mol
Exact Mass423.28
IUPAC Name1-[4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-[(2R)-2-ethylpiperidin-1-yl]ethanone
SMILESCC[C@@H]1CCCCN1CC(=O)N1CCC([C@@H]2C[C@H](C(F)F)n3nc(C)cc3N2)CC1
InChIInChI=1S/C22H35F2N5O/c1-3-17-6-4-5-9-28(17)14-21(30)27-10-7-16(8-11-27)18-13-19(22(23)24)29-20(25-18)12-15(2)26-29/h12,16-19,22,25H,3-11,13-14H2,1-2H3/t17-,18+,19-/m1/s1
InChIKeyQNIDJLJFXFDYKC-CEXWTWQISA-N
XLogP3.69
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-[(2R)-2-ethylpiperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-piperidin-1-ylethanone
CID 136760632
1-[(3S)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]butan-1-one
CID 136892205
1-[4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2,5-difluorophenyl)ethanone
CID 136760670
cyclopentyl-[(3R)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 136860578
2-[(1S)-cyclopent-2-en-1-yl]-1-[(3S)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone
CID 136860591
1-[3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 136760831
1-[3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 136760827
[3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone
CID 136760861
1-[(3R)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]ethanone
CID 136860620
[(3S)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 136860637
[3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 136760822
1-tert-butyl-4-[3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]pyrrolidin-2-one
CID 136760863

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-[(2R)-2-ethylpiperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-[(2R)-2-ethylpiperidin-1-yl]ethanone (CID 136892172) is 1-[4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-[(2R)-2-ethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-[(2R)-2-ethylpiperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-[(2R)-2-ethylpiperidin-1-yl]ethanone is CC[C@@H]1CCCCN1CC(=O)N1CCC([C@@H]2C[C@H](C(F)F)n3nc(C)cc3N2)CC1.
What is the InChIKey of 1-[4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-[(2R)-2-ethylpiperidin-1-yl]ethanone?
The InChIKey is QNIDJLJFXFDYKC-CEXWTWQISA-N. The full InChI is InChI=1S/C22H35F2N5O/c1-3-17-6-4-5-9-28(17)14-21(30)27-10-7-16(8-11-27)18-13-19(22(23)24)29-20(25-18)12-15(2)26-29/h12,16-19,22,25H,3-11,13-14H2,1-2H3/t17-,18+,19-/m1/s1.
What are the key properties of 1-[4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-[(2R)-2-ethylpiperidin-1-yl]ethanone?
1-[4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-[(2R)-2-ethylpiperidin-1-yl]ethanone has a molecular weight of 423.55 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-[(2R)-2-ethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 136892172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).