[4-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-cyclohexylmethanone

C23H36F2N4O — CID 136760704

IUPAC[4-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-cyclohexylmethanone
SMILESCC(C)(C)c1cc2n(n1)[C@@H](C(F)F)C[C@@H](C1CCN(C(=O)C3CCCCC3)CC1)N2
InChIInChI=1S/C23H36F2N4O/c1-23(2,3)19-14-20-26-17(13-18(21(24)25)29(20)27-19)15-9-11-28(12-10-15)22(30)16-7-5-4-6-8-16/h14-18,21,26H,4-13H2,1-3H3/t17-,18+/m0/s1
InChIKeyGYSFBFZTAWTFDQ-ZWKOTPCHSA-N
MW422.56 g/mol
LogP4.99
Rot. Bonds3

About [4-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-cyclohexylmethanone

[4-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-cyclohexylmethanone (PubChem CID 136760704) has the molecular formula C23H36F2N4O and a molecular weight of 422.56 g/mol. Its IUPAC name is [4-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-cyclohexylmethanone.

Molecular Properties

Compound Name[4-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-cyclohexylmethanone
PubChem CID136760704
Molecular FormulaC23H36F2N4O
Molecular Weight422.56 g/mol
Exact Mass422.29
IUPAC Name[4-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-cyclohexylmethanone
SMILESCC(C)(C)c1cc2n(n1)[C@@H](C(F)F)C[C@@H](C1CCN(C(=O)C3CCCCC3)CC1)N2
InChIInChI=1S/C23H36F2N4O/c1-23(2,3)19-14-20-26-17(13-18(21(24)25)29(20)27-19)15-9-11-28(12-10-15)22(30)16-7-5-4-6-8-16/h14-18,21,26H,4-13H2,1-3H3/t17-,18+/m0/s1
InChIKeyGYSFBFZTAWTFDQ-ZWKOTPCHSA-N
XLogP4.99
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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

Analyze [4-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-cyclohexylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-cyclohexylmethanone?
The IUPAC name of [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) is [4-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-cyclohexylmethanone.
What is the SMILES notation for [4-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-cyclohexylmethanone?
The canonical SMILES for [4-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-cyclohexylmethanone is CC(C)(C)c1cc2n(n1)[C@@H](C(F)F)C[C@@H](C1CCN(C(=O)C3CCCCC3)CC1)N2.
What is the InChIKey of [4-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-cyclohexylmethanone?
The InChIKey is GYSFBFZTAWTFDQ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H36F2N4O/c1-23(2,3)19-14-20-26-17(13-18(21(24)25)29(20)27-19)15-9-11-28(12-10-15)22(30)16-7-5-4-6-8-16/h14-18,21,26H,4-13H2,1-3H3/t17-,18+/m0/s1.
What are the key properties of [4-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-cyclohexylmethanone?
[4-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-cyclohexylmethanone has a molecular weight of 422.56 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-cyclohexylmethanone is sourced from PubChem (CID 136760704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).