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

C20H21F2N5OS — CID 162655877

IUPAC[3-[5-(difluoromethyl)-[1,2,4]triazolo[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)nc3ncnn23)C1
InChIInChI=1S/C20H21F2N5OS/c21-18(22)14-9-15(27-20(25-14)23-11-24-27)13-5-3-7-26(10-13)19(28)17-8-12-4-1-2-6-16(12)29-17/h8-9,11,13,18H,1-7,10H2
InChIKeyKRGPRRIGJIXIIC-UHFFFAOYSA-N
MW417.49 g/mol
LogP4.02
Rot. Bonds3

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

[3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (PubChem CID 162655877) has the molecular formula C20H21F2N5OS and a molecular weight of 417.49 g/mol. Its IUPAC name is [3-[5-(difluoromethyl)-[1,2,4]triazolo[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)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
PubChem CID162655877
Molecular FormulaC20H21F2N5OS
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name[3-[5-(difluoromethyl)-[1,2,4]triazolo[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)nc3ncnn23)C1
InChIInChI=1S/C20H21F2N5OS/c21-18(22)14-9-15(27-20(25-14)23-11-24-27)13-5-3-7-26(10-13)19(28)17-8-12-4-1-2-6-16(12)29-17/h8-9,11,13,18H,1-7,10H2
InChIKeyKRGPRRIGJIXIIC-UHFFFAOYSA-N
XLogP4.02
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[5-(difluoromethyl)-[1,2,4]triazolo[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)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (CID 162655877) is [3-[5-(difluoromethyl)-[1,2,4]triazolo[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)-[1,2,4]triazolo[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)-[1,2,4]triazolo[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)nc3ncnn23)C1.
What is the InChIKey of [3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The InChIKey is KRGPRRIGJIXIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5OS/c21-18(22)14-9-15(27-20(25-14)23-11-24-27)13-5-3-7-26(10-13)19(28)17-8-12-4-1-2-6-16(12)29-17/h8-9,11,13,18H,1-7,10H2.
What are the key properties of [3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
[3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone has a molecular weight of 417.49 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 162655877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).