(9S)-8-N-[4-(dimethylcarbamoyl)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

C21H22F3N7O3 — CID 121352621

IUPAC(9S)-8-N-[4-(dimethylcarbamoyl)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCN(C)C(=O)c1ccnc(NC(=O)N2c3nc(C(=O)NCC(F)(F)F)ccc3N3CC[C@H]2C3)c1
InChIInChI=1S/C21H22F3N7O3/c1-29(2)19(33)12-5-7-25-16(9-12)28-20(34)31-13-6-8-30(10-13)15-4-3-14(27-17(15)31)18(32)26-11-21(22,23)24/h3-5,7,9,13H,6,8,10-11H2,1-2H3,(H,26,32)(H,25,28,34)/t13-/m0/s1
InChIKeyWIGMPZOSWUOSDC-ZDUSSCGKSA-N
MW477.45 g/mol
LogP2.10
Rot. Bonds4

About (9S)-8-N-[4-(dimethylcarbamoyl)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

(9S)-8-N-[4-(dimethylcarbamoyl)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 121352621) has the molecular formula C21H22F3N7O3 and a molecular weight of 477.45 g/mol. Its IUPAC name is (9S)-8-N-[4-(dimethylcarbamoyl)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.

Molecular Properties

Compound Name(9S)-8-N-[4-(dimethylcarbamoyl)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
PubChem CID121352621
Molecular FormulaC21H22F3N7O3
Molecular Weight477.45 g/mol
Exact Mass477.17
IUPAC Name(9S)-8-N-[4-(dimethylcarbamoyl)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCN(C)C(=O)c1ccnc(NC(=O)N2c3nc(C(=O)NCC(F)(F)F)ccc3N3CC[C@H]2C3)c1
InChIInChI=1S/C21H22F3N7O3/c1-29(2)19(33)12-5-7-25-16(9-12)28-20(34)31-13-6-8-30(10-13)15-4-3-14(27-17(15)31)18(32)26-11-21(22,23)24/h3-5,7,9,13H,6,8,10-11H2,1-2H3,(H,26,32)(H,25,28,34)/t13-/m0/s1
InChIKeyWIGMPZOSWUOSDC-ZDUSSCGKSA-N
XLogP2.10
TPSA110.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.45
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (9S)-8-N-[4-(dimethylcarbamoyl)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-8-N-[4-(dimethylcarbamoyl)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The IUPAC name of (9S)-8-N-[4-(dimethylcarbamoyl)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (CID 121352621) is (9S)-8-N-[4-(dimethylcarbamoyl)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.
What is the SMILES notation for (9S)-8-N-[4-(dimethylcarbamoyl)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The canonical SMILES for (9S)-8-N-[4-(dimethylcarbamoyl)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is CN(C)C(=O)c1ccnc(NC(=O)N2c3nc(C(=O)NCC(F)(F)F)ccc3N3CC[C@H]2C3)c1.
What is the InChIKey of (9S)-8-N-[4-(dimethylcarbamoyl)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The InChIKey is WIGMPZOSWUOSDC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22F3N7O3/c1-29(2)19(33)12-5-7-25-16(9-12)28-20(34)31-13-6-8-30(10-13)15-4-3-14(27-17(15)31)18(32)26-11-21(22,23)24/h3-5,7,9,13H,6,8,10-11H2,1-2H3,(H,26,32)(H,25,28,34)/t13-/m0/s1.
What are the key properties of (9S)-8-N-[4-(dimethylcarbamoyl)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
(9S)-8-N-[4-(dimethylcarbamoyl)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide has a molecular weight of 477.45 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-8-N-[4-(dimethylcarbamoyl)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 121352621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).