(9S)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C22H22F3N5O3 — CID 158043899

About (9S)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 158043899) has the molecular formula C22H22F3N5O3 and a molecular weight of 461.44 g/mol. Its IUPAC name is (9S)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 158043899
• Molecular Formula: C22H22F3N5O3
• Molecular Weight: 461.44 g/mol
• Exact Mass: 461.17
• IUPAC Name: (9S)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• SMILES: O=C(CCC(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1cc3c(cn1)OCCC3)[C@H]1CCN2C1
• InChI: InChI=1S/C22H22F3N5O3/c23-22(24,25)7-5-17(31)15-3-4-16-20(27-15)30(14-6-8-29(16)12-14)21(32)28-19-10-13-2-1-9-33-18(13)11-26-19/h3-4,10-11,14H,1-2,5-9,12H2,(H,26,28,32)/t14-/m0/s1
• InChIKey: KSSIMITWPZCZBJ-AWEZNQCLSA-N
• XLogP: 3.96
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.44
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (9S)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The IUPAC name of (9S)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 158043899) is (9S)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-5-(4,4,4-trifluorobutanoyl)-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-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The canonical SMILES for (9S)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is O=C(CCC(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1cc3c(cn1)OCCC3)[C@H]1CCN2C1.

What is the InChIKey of (9S)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The InChIKey is KSSIMITWPZCZBJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22F3N5O3/c23-22(24,25)7-5-17(31)15-3-4-16-20(27-15)30(14-6-8-29(16)12-14)21(32)28-19-10-13-2-1-9-33-18(13)11-26-19/h3-4,10-11,14H,1-2,5-9,12H2,(H,26,28,32)/t14-/m0/s1.

What are the key properties of (9S)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

(9S)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 461.44 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 158043899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).