[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

C22H30F2N4OS — CID 136760733

IUPAC[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
SMILESCc1cc(C(=O)N2CCC([C@@H]3C[C@H](C(F)F)n4nc(C(C)(C)C)cc4N3)CC2)cs1
InChIInChI=1S/C22H30F2N4OS/c1-13-9-15(12-30-13)21(29)27-7-5-14(6-8-27)16-10-17(20(23)24)28-19(25-16)11-18(26-28)22(2,3)4/h9,11-12,14,16-17,20,25H,5-8,10H2,1-4H3/t16-,17+/m0/s1
InChIKeyVYPDQGABFRRLMS-DLBZAZTESA-N
MW436.57 g/mol
LogP5.09
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]-(5-methylthiophen-3-yl)methanone

[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 (PubChem CID 136760733) has the molecular formula C22H30F2N4OS and a molecular weight of 436.57 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]-(5-methylthiophen-3-yl)methanone.

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]-(5-methylthiophen-3-yl)methanone
PubChem CID136760733
Molecular FormulaC22H30F2N4OS
Molecular Weight436.57 g/mol
Exact Mass436.21
IUPAC Name[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
SMILESCc1cc(C(=O)N2CCC([C@@H]3C[C@H](C(F)F)n4nc(C(C)(C)C)cc4N3)CC2)cs1
InChIInChI=1S/C22H30F2N4OS/c1-13-9-15(12-30-13)21(29)27-7-5-14(6-8-27)16-10-17(20(23)24)28-19(25-16)11-18(26-28)22(2,3)4/h9,11-12,14,16-17,20,25H,5-8,10H2,1-4H3/t16-,17+/m0/s1
InChIKeyVYPDQGABFRRLMS-DLBZAZTESA-N
XLogP5.09
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.57
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [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 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 [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?
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]-(5-methylthiophen-3-yl)methanone (CID 136760733) is [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.
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]-(5-methylthiophen-3-yl)methanone?
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]-(5-methylthiophen-3-yl)methanone is Cc1cc(C(=O)N2CCC([C@@H]3C[C@H](C(F)F)n4nc(C(C)(C)C)cc4N3)CC2)cs1.
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]-(5-methylthiophen-3-yl)methanone?
The InChIKey is VYPDQGABFRRLMS-DLBZAZTESA-N. The full InChI is InChI=1S/C22H30F2N4OS/c1-13-9-15(12-30-13)21(29)27-7-5-14(6-8-27)16-10-17(20(23)24)28-19(25-16)11-18(26-28)22(2,3)4/h9,11-12,14,16-17,20,25H,5-8,10H2,1-4H3/t16-,17+/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]-(5-methylthiophen-3-yl)methanone?
[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 has a molecular weight of 436.57 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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]-(5-methylthiophen-3-yl)methanone is sourced from PubChem (CID 136760733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).