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

C23H37F2N5O — CID 136760728

IUPAC1-[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
SMILESCC(C(=O)N1CCC([C@@H]2C[C@H](C(F)F)n3nc(C(C)(C)C)cc3N2)CC1)N1CCCC1
InChIInChI=1S/C23H37F2N5O/c1-15(28-9-5-6-10-28)22(31)29-11-7-16(8-12-29)17-13-18(21(24)25)30-20(26-17)14-19(27-30)23(2,3)4/h14-18,21,26H,5-13H2,1-4H3/t15?,17-,18+/m0/s1
InChIKeyBJRXHDWKZORMAW-XSRYCBBQSA-N
MW437.58 g/mol
LogP3.89
Rot. Bonds4

About 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

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 (PubChem CID 136760728) has the molecular formula C23H37F2N5O and a molecular weight of 437.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID136760728
Molecular FormulaC23H37F2N5O
Molecular Weight437.58 g/mol
Exact Mass437.30
IUPAC Name1-[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
SMILESCC(C(=O)N1CCC([C@@H]2C[C@H](C(F)F)n3nc(C(C)(C)C)cc3N2)CC1)N1CCCC1
InChIInChI=1S/C23H37F2N5O/c1-15(28-9-5-6-10-28)22(31)29-11-7-16(8-12-29)17-13-18(21(24)25)30-20(26-17)14-19(27-30)23(2,3)4/h14-18,21,26H,5-13H2,1-4H3/t15?,17-,18+/m0/s1
InChIKeyBJRXHDWKZORMAW-XSRYCBBQSA-N
XLogP3.89
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
[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-[(1R)-cyclopent-2-en-1-yl]ethanone
CID 136860241
[(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
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
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
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-[4-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 136760742
[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
[(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-[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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C(=O)N1CCC([C@@H]2C[C@H](C(F)F)n3nc(C(C)(C)C)cc3N2)CC1)N1CCCC1.
What is the InChIKey of 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?
The InChIKey is BJRXHDWKZORMAW-XSRYCBBQSA-N. The full InChI is InChI=1S/C23H37F2N5O/c1-15(28-9-5-6-10-28)22(31)29-11-7-16(8-12-29)17-13-18(21(24)25)30-20(26-17)14-19(27-30)23(2,3)4/h14-18,21,26H,5-13H2,1-4H3/t15?,17-,18+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 437.58 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136760728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).