[(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

C20H27F2N5O2 — CID 136860637

IUPAC[(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
SMILESCc1cc2n(n1)[C@@H](C(F)F)C[C@@H]([C@H]1CCCN(C(=O)c3cc(C(C)C)on3)C1)N2
InChIInChI=1S/C20H27F2N5O2/c1-11(2)17-9-15(25-29-17)20(28)26-6-4-5-13(10-26)14-8-16(19(21)22)27-18(23-14)7-12(3)24-27/h7,9,11,13-14,16,19,23H,4-6,8,10H2,1-3H3/t13-,14-,16+/m0/s1
InChIKeyHKHXXUHOUXGKPM-OFQRWUPVSA-N
MW407.47 g/mol
LogP3.85
Rot. Bonds4

About [(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

[(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 (PubChem CID 136860637) has the molecular formula C20H27F2N5O2 and a molecular weight of 407.47 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID136860637
Molecular FormulaC20H27F2N5O2
Molecular Weight407.47 g/mol
Exact Mass407.21
IUPAC Name[(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
SMILESCc1cc2n(n1)[C@@H](C(F)F)C[C@@H]([C@H]1CCCN(C(=O)c3cc(C(C)C)on3)C1)N2
InChIInChI=1S/C20H27F2N5O2/c1-11(2)17-9-15(25-29-17)20(28)26-6-4-5-13(10-26)14-8-16(19(21)22)27-18(23-14)7-12(3)24-27/h7,9,11,13-14,16,19,23H,4-6,8,10H2,1-3H3/t13-,14-,16+/m0/s1
InChIKeyHKHXXUHOUXGKPM-OFQRWUPVSA-N
XLogP3.85
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Related Compounds

[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
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
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
[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-[(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-[3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(3,5-dimethylphenoxy)propan-1-one
CID 136760871
5-[3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]-1-methylpyridin-2-one
CID 136760876
(2S)-1-[(3S)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-fluorophenoxy)propan-1-one
CID 136860561
[4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone
CID 136907933
(4S)-4-[(3R)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]-5,5-dimethyloxolan-2-one
CID 136860572
(2R)-1-[(3R)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(3,4-dimethylphenoxy)propan-1-one
CID 136860949
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H]([C@H]1CCCN(C(=O)c3cc(C(C)C)on3)C1)N2.
What is the InChIKey of [(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?
The InChIKey is HKHXXUHOUXGKPM-OFQRWUPVSA-N. The full InChI is InChI=1S/C20H27F2N5O2/c1-11(2)17-9-15(25-29-17)20(28)26-6-4-5-13(10-26)14-8-16(19(21)22)27-18(23-14)7-12(3)24-27/h7,9,11,13-14,16,19,23H,4-6,8,10H2,1-3H3/t13-,14-,16+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 407.47 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 136860637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).