1-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

C14H16BrF3N6O — CID 133331681

IUPAC1-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESCn1nc(Br)c2c(N3CCCC(C(=O)NCC(F)(F)F)C3)ncnc21
InChIInChI=1S/C14H16BrF3N6O/c1-23-11-9(10(15)22-23)12(21-7-20-11)24-4-2-3-8(5-24)13(25)19-6-14(16,17)18/h7-8H,2-6H2,1H3,(H,19,25)
InChIKeyDDOIRJZGGQHCOB-UHFFFAOYSA-N
MW421.22 g/mol
LogP2.02
Rot. Bonds3

About 1-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

1-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (PubChem CID 133331681) has the molecular formula C14H16BrF3N6O and a molecular weight of 421.22 g/mol. Its IUPAC name is 1-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
PubChem CID133331681
Molecular FormulaC14H16BrF3N6O
Molecular Weight421.22 g/mol
Exact Mass420.05
IUPAC Name1-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESCn1nc(Br)c2c(N3CCCC(C(=O)NCC(F)(F)F)C3)ncnc21
InChIInChI=1S/C14H16BrF3N6O/c1-23-11-9(10(15)22-23)12(21-7-20-11)24-4-2-3-8(5-24)13(25)19-6-14(16,17)18/h7-8H,2-6H2,1H3,(H,19,25)
InChIKeyDDOIRJZGGQHCOB-UHFFFAOYSA-N
XLogP2.02
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.22
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The IUPAC name of 1-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (CID 133331681) is 1-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The canonical SMILES for 1-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is Cn1nc(Br)c2c(N3CCCC(C(=O)NCC(F)(F)F)C3)ncnc21.
What is the InChIKey of 1-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The InChIKey is DDOIRJZGGQHCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF3N6O/c1-23-11-9(10(15)22-23)12(21-7-20-11)24-4-2-3-8(5-24)13(25)19-6-14(16,17)18/h7-8H,2-6H2,1H3,(H,19,25).
What are the key properties of 1-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
1-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide has a molecular weight of 421.22 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is sourced from PubChem (CID 133331681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).