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

C22H21F3N6O — CID 118969033

IUPAC(9S)-N-(1,3-dimethylpyrazol-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1nn(C)cc1NC(=O)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C22H21F3N6O/c1-13-18(12-29(2)28-13)27-21(32)31-16-8-9-30(11-16)19-7-6-17(26-20(19)31)14-4-3-5-15(10-14)22(23,24)25/h3-7,10,12,16H,8-9,11H2,1-2H3,(H,27,32)/t16-/m0/s1
InChIKeyJNPQQVLAPWOCGO-INIZCTEOSA-N
MW442.45 g/mol
LogP4.44
Rot. Bonds2

About (9S)-N-(1,3-dimethylpyrazol-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-(1,3-dimethylpyrazol-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 118969033) has the molecular formula C22H21F3N6O and a molecular weight of 442.45 g/mol. Its IUPAC name is (9S)-N-(1,3-dimethylpyrazol-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-(1,3-dimethylpyrazol-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118969033
Molecular FormulaC22H21F3N6O
Molecular Weight442.45 g/mol
Exact Mass442.17
IUPAC Name(9S)-N-(1,3-dimethylpyrazol-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1nn(C)cc1NC(=O)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C22H21F3N6O/c1-13-18(12-29(2)28-13)27-21(32)31-16-8-9-30(11-16)19-7-6-17(26-20(19)31)14-4-3-5-15(10-14)22(23,24)25/h3-7,10,12,16H,8-9,11H2,1-2H3,(H,27,32)/t16-/m0/s1
InChIKeyJNPQQVLAPWOCGO-INIZCTEOSA-N
XLogP4.44
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-(1,3-dimethylpyrazol-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-(1,3-dimethylpyrazol-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118969033) is (9S)-N-(1,3-dimethylpyrazol-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-(1,3-dimethylpyrazol-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-(1,3-dimethylpyrazol-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is Cc1nn(C)cc1NC(=O)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2.
What is the InChIKey of (9S)-N-(1,3-dimethylpyrazol-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 JNPQQVLAPWOCGO-INIZCTEOSA-N. The full InChI is InChI=1S/C22H21F3N6O/c1-13-18(12-29(2)28-13)27-21(32)31-16-8-9-30(11-16)19-7-6-17(26-20(19)31)14-4-3-5-15(10-14)22(23,24)25/h3-7,10,12,16H,8-9,11H2,1-2H3,(H,27,32)/t16-/m0/s1.
What are the key properties of (9S)-N-(1,3-dimethylpyrazol-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-(1,3-dimethylpyrazol-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 442.45 g/mol, XLogP of 4.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-(1,3-dimethylpyrazol-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 118969033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).