(9S)-N-(1-methylpyrazol-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C21H19F3N6O — CID 118969001

IUPAC(9S)-N-(1-methylpyrazol-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCn1cc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)cn1
InChIInChI=1S/C21H19F3N6O/c1-28-11-15(10-25-28)26-20(31)30-16-7-8-29(12-16)18-6-5-17(27-19(18)30)13-3-2-4-14(9-13)21(22,23)24/h2-6,9-11,16H,7-8,12H2,1H3,(H,26,31)/t16-/m0/s1
InChIKeyULOOOHCMOAMMIQ-INIZCTEOSA-N
MW428.42 g/mol
LogP4.13
Rot. Bonds2

About (9S)-N-(1-methylpyrazol-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-N-(1-methylpyrazol-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118969001) has the molecular formula C21H19F3N6O and a molecular weight of 428.42 g/mol. Its IUPAC name is (9S)-N-(1-methylpyrazol-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-(1-methylpyrazol-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118969001
Molecular FormulaC21H19F3N6O
Molecular Weight428.42 g/mol
Exact Mass428.16
IUPAC Name(9S)-N-(1-methylpyrazol-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCn1cc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)cn1
InChIInChI=1S/C21H19F3N6O/c1-28-11-15(10-25-28)26-20(31)30-16-7-8-29(12-16)18-6-5-17(27-19(18)30)13-3-2-4-14(9-13)21(22,23)24/h2-6,9-11,16H,7-8,12H2,1H3,(H,26,31)/t16-/m0/s1
InChIKeyULOOOHCMOAMMIQ-INIZCTEOSA-N
XLogP4.13
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-(1-methylpyrazol-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-(1-methylpyrazol-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118969001) is (9S)-N-(1-methylpyrazol-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-N-(1-methylpyrazol-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-(1-methylpyrazol-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is Cn1cc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)cn1.
What is the InChIKey of (9S)-N-(1-methylpyrazol-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is ULOOOHCMOAMMIQ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H19F3N6O/c1-28-11-15(10-25-28)26-20(31)30-16-7-8-29(12-16)18-6-5-17(27-19(18)30)13-3-2-4-14(9-13)21(22,23)24/h2-6,9-11,16H,7-8,12H2,1H3,(H,26,31)/t16-/m0/s1.
What are the key properties of (9S)-N-(1-methylpyrazol-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-(1-methylpyrazol-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 428.42 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-(1-methylpyrazol-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118969001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).