5-[1-(difluoromethyl)pyrazol-4-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C18H16F2N8O — CID 121359259

IUPAC5-[1-(difluoromethyl)pyrazol-4-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1cnccn1)N1c2nc(-c3cnn(C(F)F)c3)ccc2N2CCC1C2
InChIInChI=1S/C18H16F2N8O/c19-17(20)27-9-11(7-23-27)13-1-2-14-16(24-13)28(12-3-6-26(14)10-12)18(29)25-15-8-21-4-5-22-15/h1-2,4-5,7-9,12,17H,3,6,10H2,(H,22,25,29)
InChIKeyUYVQSQOJUGEHLF-UHFFFAOYSA-N
MW398.38 g/mol
LogP2.76
Rot. Bonds3

About 5-[1-(difluoromethyl)pyrazol-4-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

5-[1-(difluoromethyl)pyrazol-4-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 121359259) has the molecular formula C18H16F2N8O and a molecular weight of 398.38 g/mol. Its IUPAC name is 5-[1-(difluoromethyl)pyrazol-4-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name5-[1-(difluoromethyl)pyrazol-4-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID121359259
Molecular FormulaC18H16F2N8O
Molecular Weight398.38 g/mol
Exact Mass398.14
IUPAC Name5-[1-(difluoromethyl)pyrazol-4-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1cnccn1)N1c2nc(-c3cnn(C(F)F)c3)ccc2N2CCC1C2
InChIInChI=1S/C18H16F2N8O/c19-17(20)27-9-11(7-23-27)13-1-2-14-16(24-13)28(12-3-6-26(14)10-12)18(29)25-15-8-21-4-5-22-15/h1-2,4-5,7-9,12,17H,3,6,10H2,(H,22,25,29)
InChIKeyUYVQSQOJUGEHLF-UHFFFAOYSA-N
XLogP2.76
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(difluoromethyl)pyrazol-4-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of 5-[1-(difluoromethyl)pyrazol-4-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 121359259) is 5-[1-(difluoromethyl)pyrazol-4-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for 5-[1-(difluoromethyl)pyrazol-4-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for 5-[1-(difluoromethyl)pyrazol-4-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is O=C(Nc1cnccn1)N1c2nc(-c3cnn(C(F)F)c3)ccc2N2CCC1C2.
What is the InChIKey of 5-[1-(difluoromethyl)pyrazol-4-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is UYVQSQOJUGEHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N8O/c19-17(20)27-9-11(7-23-27)13-1-2-14-16(24-13)28(12-3-6-26(14)10-12)18(29)25-15-8-21-4-5-22-15/h1-2,4-5,7-9,12,17H,3,6,10H2,(H,22,25,29).
What are the key properties of 5-[1-(difluoromethyl)pyrazol-4-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
5-[1-(difluoromethyl)pyrazol-4-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 398.38 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(difluoromethyl)pyrazol-4-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 121359259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).