[3-[5-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

C21H22F2N4OS — CID 162653016

IUPAC[3-[5-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCCC2)N1CCCC(c2cc(C(F)F)nc3ccnn23)C1
InChIInChI=1S/C21H22F2N4OS/c22-20(23)15-11-16(27-19(25-15)7-8-24-27)14-5-3-9-26(12-14)21(28)18-10-13-4-1-2-6-17(13)29-18/h7-8,10-11,14,20H,1-6,9,12H2
InChIKeyNQOBCGNEXNXNCO-UHFFFAOYSA-N
MW416.50 g/mol
LogP4.63
Rot. Bonds3

About [3-[5-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

[3-[5-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (PubChem CID 162653016) has the molecular formula C21H22F2N4OS and a molecular weight of 416.50 g/mol. Its IUPAC name is [3-[5-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[3-[5-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
PubChem CID162653016
Molecular FormulaC21H22F2N4OS
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC Name[3-[5-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCCC2)N1CCCC(c2cc(C(F)F)nc3ccnn23)C1
InChIInChI=1S/C21H22F2N4OS/c22-20(23)15-11-16(27-19(25-15)7-8-24-27)14-5-3-9-26(12-14)21(28)18-10-13-4-1-2-6-17(13)29-18/h7-8,10-11,14,20H,1-6,9,12H2
InChIKeyNQOBCGNEXNXNCO-UHFFFAOYSA-N
XLogP4.63
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[5-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The IUPAC name of [3-[5-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (CID 162653016) is [3-[5-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [3-[5-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [3-[5-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is O=C(c1cc2c(s1)CCCC2)N1CCCC(c2cc(C(F)F)nc3ccnn23)C1.
What is the InChIKey of [3-[5-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The InChIKey is NQOBCGNEXNXNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4OS/c22-20(23)15-11-16(27-19(25-15)7-8-24-27)14-5-3-9-26(12-14)21(28)18-10-13-4-1-2-6-17(13)29-18/h7-8,10-11,14,20H,1-6,9,12H2.
What are the key properties of [3-[5-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
[3-[5-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone has a molecular weight of 416.50 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 162653016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).