(9S)-8-N-[4-(methylcarbamoyl)pyridin-2-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

C21H22F3N7O3 — CID 132230590

IUPAC(9S)-8-N-[4-(methylcarbamoyl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESC[C@H](C(F)(F)F)NC(=O)C1=NC2=C(C=C1)N3CC[C@@H](C3)N2C(=O)NC4=NC=CC(=C4)C(=O)NC
InChIInChI=1S/C21H22F3N7O3/c1-11(21(22,23)24)27-19(33)14-3-4-15-17(28-14)31(13-6-8-30(15)10-13)20(34)29-16-9-12(5-7-26-16)18(32)25-2/h3-5,7,9,11,13H,6,8,10H2,1-2H3,(H,25,32)(H,27,33)(H,26,29,34)/t11-,13+/m1/s1
InChIKeyDCVVIWOVWJTBHU-YPMHNXCESA-N
MW477.40 g/mol
LogP1.70
Rot. Bonds4

About (9S)-8-N-[4-(methylcarbamoyl)pyridin-2-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

(9S)-8-N-[4-(methylcarbamoyl)pyridin-2-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 132230590) has the molecular formula C21H22F3N7O3 and a molecular weight of 477.40 g/mol. Its IUPAC name is (9S)-8-N-[4-(methylcarbamoyl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-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-(methylcarbamoyl)pyridin-2-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
PubChem CID132230590
Molecular FormulaC21H22F3N7O3
Molecular Weight477.40 g/mol
Exact Mass477.17
IUPAC Name(9S)-8-N-[4-(methylcarbamoyl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESC[C@H](C(F)(F)F)NC(=O)C1=NC2=C(C=C1)N3CC[C@@H](C3)N2C(=O)NC4=NC=CC(=C4)C(=O)NC
InChIInChI=1S/C21H22F3N7O3/c1-11(21(22,23)24)27-19(33)14-3-4-15-17(28-14)31(13-6-8-30(15)10-13)20(34)29-16-9-12(5-7-26-16)18(32)25-2/h3-5,7,9,11,13H,6,8,10H2,1-2H3,(H,25,32)(H,27,33)(H,26,29,34)/t11-,13+/m1/s1
InChIKeyDCVVIWOVWJTBHU-YPMHNXCESA-N
XLogP1.70
TPSA120.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity798

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.40
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (9S)-8-N-[4-(methylcarbamoyl)pyridin-2-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-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-(methylcarbamoyl)pyridin-2-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-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-(methylcarbamoyl)pyridin-2-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (CID 132230590) is (9S)-8-N-[4-(methylcarbamoyl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-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-(methylcarbamoyl)pyridin-2-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-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-(methylcarbamoyl)pyridin-2-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is C[C@H](C(F)(F)F)NC(=O)C1=NC2=C(C=C1)N3CC[C@@H](C3)N2C(=O)NC4=NC=CC(=C4)C(=O)NC.
What is the InChIKey of (9S)-8-N-[4-(methylcarbamoyl)pyridin-2-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The InChIKey is DCVVIWOVWJTBHU-YPMHNXCESA-N. The full InChI is InChI=1S/C21H22F3N7O3/c1-11(21(22,23)24)27-19(33)14-3-4-15-17(28-14)31(13-6-8-30(15)10-13)20(34)29-16-9-12(5-7-26-16)18(32)25-2/h3-5,7,9,11,13H,6,8,10H2,1-2H3,(H,25,32)(H,27,33)(H,26,29,34)/t11-,13+/m1/s1.
What are the key properties of (9S)-8-N-[4-(methylcarbamoyl)pyridin-2-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
(9S)-8-N-[4-(methylcarbamoyl)pyridin-2-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide has a molecular weight of 477.40 g/mol, XLogP of 1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-8-N-[4-(methylcarbamoyl)pyridin-2-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 132230590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).