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

C23H34F2N4O — CID 136860241

IUPAC1-[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
SMILESCC(C)(C)c1cc2n(n1)[C@@H](C(F)F)C[C@@H](C1CCN(C(=O)C[C@@H]3C=CCC3)CC1)N2
InChIInChI=1S/C23H34F2N4O/c1-23(2,3)19-14-20-26-17(13-18(22(24)25)29(20)27-19)16-8-10-28(11-9-16)21(30)12-15-6-4-5-7-15/h4,6,14-18,22,26H,5,7-13H2,1-3H3/t15-,17+,18-/m1/s1
InChIKeyZFSATGVNDNULNB-BPQIPLTHSA-N
MW420.55 g/mol
LogP4.77
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-[(1R)-cyclopent-2-en-1-yl]ethanone

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 (PubChem CID 136860241) has the molecular formula C23H34F2N4O and a molecular weight of 420.55 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-[(1R)-cyclopent-2-en-1-yl]ethanone.

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-[(1R)-cyclopent-2-en-1-yl]ethanone
PubChem CID136860241
Molecular FormulaC23H34F2N4O
Molecular Weight420.55 g/mol
Exact Mass420.27
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-[(1R)-cyclopent-2-en-1-yl]ethanone
SMILESCC(C)(C)c1cc2n(n1)[C@@H](C(F)F)C[C@@H](C1CCN(C(=O)C[C@@H]3C=CCC3)CC1)N2
InChIInChI=1S/C23H34F2N4O/c1-23(2,3)19-14-20-26-17(13-18(22(24)25)29(20)27-19)16-8-10-28(11-9-16)21(30)12-15-6-4-5-7-15/h4,6,14-18,22,26H,5,7-13H2,1-3H3/t15-,17+,18-/m1/s1
InChIKeyZFSATGVNDNULNB-BPQIPLTHSA-N
XLogP4.77
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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-[(1R)-cyclopent-2-en-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(1R)-cyclopent-2-en-1-yl]ethanone?
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-[(1R)-cyclopent-2-en-1-yl]ethanone (CID 136860241) 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-[(1R)-cyclopent-2-en-1-yl]ethanone.
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-[(1R)-cyclopent-2-en-1-yl]ethanone?
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-[(1R)-cyclopent-2-en-1-yl]ethanone is CC(C)(C)c1cc2n(n1)[C@@H](C(F)F)C[C@@H](C1CCN(C(=O)C[C@@H]3C=CCC3)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-[(1R)-cyclopent-2-en-1-yl]ethanone?
The InChIKey is ZFSATGVNDNULNB-BPQIPLTHSA-N. The full InChI is InChI=1S/C23H34F2N4O/c1-23(2,3)19-14-20-26-17(13-18(22(24)25)29(20)27-19)16-8-10-28(11-9-16)21(30)12-15-6-4-5-7-15/h4,6,14-18,22,26H,5,7-13H2,1-3H3/t15-,17+,18-/m1/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-[(1R)-cyclopent-2-en-1-yl]ethanone?
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 has a molecular weight of 420.55 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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-[(1R)-cyclopent-2-en-1-yl]ethanone is sourced from PubChem (CID 136860241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).