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

C24H22F3N5O — CID 118968968

IUPAC(9S)-N-(4,6-dimethyl-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1cc(C)nc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)c1
InChIInChI=1S/C24H22F3N5O/c1-14-10-15(2)28-21(11-14)30-23(33)32-18-8-9-31(13-18)20-7-6-19(29-22(20)32)16-4-3-5-17(12-16)24(25,26)27/h3-7,10-12,18H,8-9,13H2,1-2H3,(H,28,30,33)/t18-/m0/s1
InChIKeyKXAHFMUWBOWTJC-SFHVURJKSA-N
MW453.47 g/mol
LogP5.41
Rot. Bonds2

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

(9S)-N-(4,6-dimethyl-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118968968) has the molecular formula C24H22F3N5O and a molecular weight of 453.47 g/mol. Its IUPAC name is (9S)-N-(4,6-dimethyl-2-pyridinyl)-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-(4,6-dimethyl-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118968968
Molecular FormulaC24H22F3N5O
Molecular Weight453.47 g/mol
Exact Mass453.18
IUPAC Name(9S)-N-(4,6-dimethyl-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1cc(C)nc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)c1
InChIInChI=1S/C24H22F3N5O/c1-14-10-15(2)28-21(11-14)30-23(33)32-18-8-9-31(13-18)20-7-6-19(29-22(20)32)16-4-3-5-17(12-16)24(25,26)27/h3-7,10-12,18H,8-9,13H2,1-2H3,(H,28,30,33)/t18-/m0/s1
InChIKeyKXAHFMUWBOWTJC-SFHVURJKSA-N
XLogP5.41
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.47
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (9S)-N-(4,6-dimethyl-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-(4,6-dimethyl-2-pyridinyl)-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-(4,6-dimethyl-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118968968) is (9S)-N-(4,6-dimethyl-2-pyridinyl)-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-(4,6-dimethyl-2-pyridinyl)-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-(4,6-dimethyl-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is Cc1cc(C)nc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)c1.
What is the InChIKey of (9S)-N-(4,6-dimethyl-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is KXAHFMUWBOWTJC-SFHVURJKSA-N. The full InChI is InChI=1S/C24H22F3N5O/c1-14-10-15(2)28-21(11-14)30-23(33)32-18-8-9-31(13-18)20-7-6-19(29-22(20)32)16-4-3-5-17(12-16)24(25,26)27/h3-7,10-12,18H,8-9,13H2,1-2H3,(H,28,30,33)/t18-/m0/s1.
What are the key properties of (9S)-N-(4,6-dimethyl-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-(4,6-dimethyl-2-pyridinyl)-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 453.47 g/mol, XLogP of 5.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-(4,6-dimethyl-2-pyridinyl)-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 118968968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).