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

C29H31F2N5O4 — CID 121350682

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

(9S)-5-[3-(difluoromethyl)phenyl]-N-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-pyridinyl]-4-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 121350682) has the molecular formula C29H31F2N5O4 and a molecular weight of 551.59 g/mol. Its IUPAC name is (9S)-5-[3-(difluoromethyl)phenyl]-N-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-pyridinyl]-4-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-5-[3-(difluoromethyl)phenyl]-N-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-pyridinyl]-4-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 121350682
• Molecular Formula: C29H31F2N5O4
• Molecular Weight: 551.59 g/mol
• Exact Mass: 551.23
• IUPAC Name: (9S)-5-[3-(difluoromethyl)phenyl]-N-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-pyridinyl]-4-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• SMILES: Cc1cc2c(nc1-c1cccc(C(F)F)c1)N(C(=O)Nc1ccnc(OCC3COC(C)(C)O3)c1)[C@H]1CCN2C1
• InChI: InChI=1S/C29H31F2N5O4/c1-17-11-23-27(34-25(17)18-5-4-6-19(12-18)26(30)31)36(21-8-10-35(23)14-21)28(37)33-20-7-9-32-24(13-20)38-15-22-16-39-29(2,3)40-22/h4-7,9,11-13,21-22,26H,8,10,14-16H2,1-3H3,(H,32,33,37)/t21-,22?/m0/s1
• InChIKey: IUEUFLHDILVTMH-HMTLIYDFSA-N
• XLogP: 5.55
• TPSA: 89.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.59
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (9S)-5-[3-(difluoromethyl)phenyl]-N-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-pyridinyl]-4-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The IUPAC name of (9S)-5-[3-(difluoromethyl)phenyl]-N-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-pyridinyl]-4-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 121350682) is (9S)-5-[3-(difluoromethyl)phenyl]-N-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-pyridinyl]-4-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

What is the SMILES notation for (9S)-5-[3-(difluoromethyl)phenyl]-N-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-pyridinyl]-4-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The canonical SMILES for (9S)-5-[3-(difluoromethyl)phenyl]-N-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-pyridinyl]-4-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is Cc1cc2c(nc1-c1cccc(C(F)F)c1)N(C(=O)Nc1ccnc(OCC3COC(C)(C)O3)c1)[C@H]1CCN2C1.

What is the InChIKey of (9S)-5-[3-(difluoromethyl)phenyl]-N-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-pyridinyl]-4-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The InChIKey is IUEUFLHDILVTMH-HMTLIYDFSA-N. The full InChI is InChI=1S/C29H31F2N5O4/c1-17-11-23-27(34-25(17)18-5-4-6-19(12-18)26(30)31)36(21-8-10-35(23)14-21)28(37)33-20-7-9-32-24(13-20)38-15-22-16-39-29(2,3)40-22/h4-7,9,11-13,21-22,26H,8,10,14-16H2,1-3H3,(H,32,33,37)/t21-,22?/m0/s1.

What are the key properties of (9S)-5-[3-(difluoromethyl)phenyl]-N-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-pyridinyl]-4-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

(9S)-5-[3-(difluoromethyl)phenyl]-N-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-pyridinyl]-4-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 551.59 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-5-[3-(difluoromethyl)phenyl]-N-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-pyridinyl]-4-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 121350682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).