[3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone

C22H31F2N5O2 — CID 136760942

IUPAC[3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
SMILESCc1nc(C)c(C(=O)N2CCCC([C@@H]3C[C@H](C(F)F)n4nc(C(C)(C)C)cc4N3)C2)o1
InChIInChI=1S/C22H31F2N5O2/c1-12-19(31-13(2)25-12)21(30)28-8-6-7-14(11-28)15-9-16(20(23)24)29-18(26-15)10-17(27-29)22(3,4)5/h10,14-16,20,26H,6-9,11H2,1-5H3/t14?,15-,16+/m0/s1
InChIKeyYGIFVRBWIMIHKT-MERJSTESSA-N
MW435.52 g/mol
LogP4.33
Rot. Bonds3

About [3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone

[3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone (PubChem CID 136760942) has the molecular formula C22H31F2N5O2 and a molecular weight of 435.52 g/mol. Its IUPAC name is [3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
PubChem CID136760942
Molecular FormulaC22H31F2N5O2
Molecular Weight435.52 g/mol
Exact Mass435.24
IUPAC Name[3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
SMILESCc1nc(C)c(C(=O)N2CCCC([C@@H]3C[C@H](C(F)F)n4nc(C(C)(C)C)cc4N3)C2)o1
InChIInChI=1S/C22H31F2N5O2/c1-12-19(31-13(2)25-12)21(30)28-8-6-7-14(11-28)15-9-16(20(23)24)29-18(26-15)10-17(27-29)22(3,4)5/h10,14-16,20,26H,6-9,11H2,1-5H3/t14?,15-,16+/m0/s1
InChIKeyYGIFVRBWIMIHKT-MERJSTESSA-N
XLogP4.33
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone with MolForge

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Related Compounds

[(3S)-3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3-methyl-4-pyridinyl)methanone
CID 136763516
1-[(3S)-3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 136860850
1-[3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(diethylamino)ethanone
CID 136760946
[(3R)-3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone
CID 136860210
4-[3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 136760939
[4-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(5-methylthiophen-3-yl)methanone
CID 136760733
1-[4-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-pyrrolidin-1-ylpropan-1-one
CID 136760728
1-[4-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-cyclopentylethanone
CID 136760719
[(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
cyclopropyl-[3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 136760818
[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
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

Frequently Asked Questions

What is the IUPAC name of [3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone?
The IUPAC name of [3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone (CID 136760942) is [3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone.
What is the SMILES notation for [3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone?
The canonical SMILES for [3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone is Cc1nc(C)c(C(=O)N2CCCC([C@@H]3C[C@H](C(F)F)n4nc(C(C)(C)C)cc4N3)C2)o1.
What is the InChIKey of [3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone?
The InChIKey is YGIFVRBWIMIHKT-MERJSTESSA-N. The full InChI is InChI=1S/C22H31F2N5O2/c1-12-19(31-13(2)25-12)21(30)28-8-6-7-14(11-28)15-9-16(20(23)24)29-18(26-15)10-17(27-29)22(3,4)5/h10,14-16,20,26H,6-9,11H2,1-5H3/t14?,15-,16+/m0/s1.
What are the key properties of [3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone?
[3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone has a molecular weight of 435.52 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone is sourced from PubChem (CID 136760942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).