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

C23H36F2N4O — CID 136760719

IUPAC1-[4-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-cyclopentylethanone
SMILESCC(C)(C)c1cc2n(n1)[C@@H](C(F)F)C[C@@H](C1CCN(C(=O)CC3CCCC3)CC1)N2
InChIInChI=1S/C23H36F2N4O/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/h14-18,22,26H,4-13H2,1-3H3/t17-,18+/m0/s1
InChIKeyJMDRUGLXJNKDMQ-ZWKOTPCHSA-N
MW422.56 g/mol
LogP4.99
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-cyclopentylethanone

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 (PubChem CID 136760719) has the molecular formula C23H36F2N4O and a molecular weight of 422.56 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-cyclopentylethanone.

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-cyclopentylethanone
PubChem CID136760719
Molecular FormulaC23H36F2N4O
Molecular Weight422.56 g/mol
Exact Mass422.29
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-cyclopentylethanone
SMILESCC(C)(C)c1cc2n(n1)[C@@H](C(F)F)C[C@@H](C1CCN(C(=O)CC3CCCC3)CC1)N2
InChIInChI=1S/C23H36F2N4O/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/h14-18,22,26H,4-13H2,1-3H3/t17-,18+/m0/s1
InChIKeyJMDRUGLXJNKDMQ-ZWKOTPCHSA-N
XLogP4.99
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-cyclopentylethanone?
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-cyclopentylethanone (CID 136760719) 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-cyclopentylethanone.
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-cyclopentylethanone?
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-cyclopentylethanone is CC(C)(C)c1cc2n(n1)[C@@H](C(F)F)C[C@@H](C1CCN(C(=O)CC3CCCC3)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-cyclopentylethanone?
The InChIKey is JMDRUGLXJNKDMQ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H36F2N4O/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/h14-18,22,26H,4-13H2,1-3H3/t17-,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-cyclopentylethanone?
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 has a molecular weight of 422.56 g/mol, XLogP of 4.99, 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-cyclopentylethanone is sourced from PubChem (CID 136760719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).