(9S)-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 118107127

IUPAC(9S)-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
SMILESO=C(Nc1cnccn1)N1c2nc(-c3cnn(C(F)F)c3)ccc2N2CC[C@H]1C2
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)/t12-/m0/s1
InChIKeyUYVQSQOJUGEHLF-LBPRGKRZSA-N
MW398.38 g/mol
LogP2.76
Rot. Bonds3

About (9S)-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

(9S)-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 118107127) has the molecular formula C18H16F2N8O and a molecular weight of 398.38 g/mol. Its IUPAC name is (9S)-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 Name(9S)-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 CID118107127
Molecular FormulaC18H16F2N8O
Molecular Weight398.38 g/mol
Exact Mass398.14
IUPAC Name(9S)-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
SMILESO=C(Nc1cnccn1)N1c2nc(-c3cnn(C(F)F)c3)ccc2N2CC[C@H]1C2
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)/t12-/m0/s1
InChIKeyUYVQSQOJUGEHLF-LBPRGKRZSA-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

Analyze (9S)-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 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 (9S)-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 (9S)-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 118107127) is (9S)-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 (9S)-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 (9S)-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)ccc2N2CC[C@H]1C2.
What is the InChIKey of (9S)-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-LBPRGKRZSA-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)/t12-/m0/s1.
What are the key properties of (9S)-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?
(9S)-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 (9S)-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 118107127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).