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-ylethanone

C22H35F2N5O — CID 136760723

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-ylethanone
SMILESCC(C)(C)c1cc2n(n1)[C@@H](C(F)F)C[C@@H](C1CCN(C(=O)CN3CCCC3)CC1)N2
InChIInChI=1S/C22H35F2N5O/c1-22(2,3)18-13-19-25-16(12-17(21(23)24)29(19)26-18)15-6-10-28(11-7-15)20(30)14-27-8-4-5-9-27/h13,15-17,21,25H,4-12,14H2,1-3H3/t16-,17+/m0/s1
InChIKeyZWHGWOWLHBNAOT-DLBZAZTESA-N
MW423.55 g/mol
LogP3.51
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-ylethanone

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-ylethanone (PubChem CID 136760723) has the molecular formula C22H35F2N5O and a molecular weight of 423.55 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-ylethanone.

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-ylethanone
PubChem CID136760723
Molecular FormulaC22H35F2N5O
Molecular Weight423.55 g/mol
Exact Mass423.28
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-ylethanone
SMILESCC(C)(C)c1cc2n(n1)[C@@H](C(F)F)C[C@@H](C1CCN(C(=O)CN3CCCC3)CC1)N2
InChIInChI=1S/C22H35F2N5O/c1-22(2,3)18-13-19-25-16(12-17(21(23)24)29(19)26-18)15-6-10-28(11-7-15)20(30)14-27-8-4-5-9-27/h13,15-17,21,25H,4-12,14H2,1-3H3/t16-,17+/m0/s1
InChIKeyZWHGWOWLHBNAOT-DLBZAZTESA-N
XLogP3.51
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 53.51
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-ylethanone with MolForge

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Related Compounds

1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]butan-1-one
CID 136760533
2-methyl-1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one
CID 136760534
cyclopropyl-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 136760535
2-methyl-1-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one
CID 136760758
1-[4-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]butan-1-one
CID 136761299
2,2-dimethyl-1-[4-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]propan-1-one
CID 136761302
2-methoxy-1-[4-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 136761303
1-[4-[(5S,7R)-2-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxyethanone
CID 136760691
[4-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-cyclohexylmethanone
CID 136760704
1-[4-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-piperidin-1-ylethanone
CID 136760722
N-(5-cyclopropyl-2-methylpyrazol-3-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 66874913
cyclopropyl-[(3R)-3-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 135963330

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-ylethanone?
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-ylethanone (CID 136760723) 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-ylethanone.
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-ylethanone?
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-ylethanone is CC(C)(C)c1cc2n(n1)[C@@H](C(F)F)C[C@@H](C1CCN(C(=O)CN3CCCC3)CC1)N2.
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-ylethanone?
The InChIKey is ZWHGWOWLHBNAOT-DLBZAZTESA-N. The full InChI is InChI=1S/C22H35F2N5O/c1-22(2,3)18-13-19-25-16(12-17(21(23)24)29(19)26-18)15-6-10-28(11-7-15)20(30)14-27-8-4-5-9-27/h13,15-17,21,25H,4-12,14H2,1-3H3/t16-,17+/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-ylethanone?
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-ylethanone has a molecular weight of 423.55 g/mol, XLogP of 3.51, 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-ylethanone is sourced from PubChem (CID 136760723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).