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

C27H27F3N6O4 — CID 121351820

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(9S)-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESCC1(C)OCC(COc2cncc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ncc4N4CC[C@H]3C4)c2)O1
InChIInChI=1S/C27H27F3N6O4/c1-26(2)39-15-21(40-26)14-38-20-9-18(10-31-11-20)33-25(37)36-19-6-7-35(13-19)22-12-32-23(34-24(22)36)16-4-3-5-17(8-16)27(28,29)30/h3-5,8-12,19,21H,6-7,13-15H2,1-2H3,(H,33,37)/t19-,21?/m0/s1
InChIKeyIVBTXOMDTDORAG-ZQRQZVKFSA-N
MW556.55 g/mol
LogP4.72
Rot. Bonds5

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

(9S)-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (PubChem CID 121351820) has the molecular formula C27H27F3N6O4 and a molecular weight of 556.55 g/mol. Its IUPAC name is (9S)-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
PubChem CID121351820
Molecular FormulaC27H27F3N6O4
Molecular Weight556.55 g/mol
Exact Mass556.20
IUPAC Name(9S)-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESCC1(C)OCC(COc2cncc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ncc4N4CC[C@H]3C4)c2)O1
InChIInChI=1S/C27H27F3N6O4/c1-26(2)39-15-21(40-26)14-38-20-9-18(10-31-11-20)33-25(37)36-19-6-7-35(13-19)22-12-32-23(34-24(22)36)16-4-3-5-17(8-16)27(28,29)30/h3-5,8-12,19,21H,6-7,13-15H2,1-2H3,(H,33,37)/t19-,21?/m0/s1
InChIKeyIVBTXOMDTDORAG-ZQRQZVKFSA-N
XLogP4.72
TPSA101.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.55
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The IUPAC name of (9S)-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (CID 121351820) is (9S)-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.
What is the SMILES notation for (9S)-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The canonical SMILES for (9S)-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is CC1(C)OCC(COc2cncc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ncc4N4CC[C@H]3C4)c2)O1.
What is the InChIKey of (9S)-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The InChIKey is IVBTXOMDTDORAG-ZQRQZVKFSA-N. The full InChI is InChI=1S/C27H27F3N6O4/c1-26(2)39-15-21(40-26)14-38-20-9-18(10-31-11-20)33-25(37)36-19-6-7-35(13-19)22-12-32-23(34-24(22)36)16-4-3-5-17(8-16)27(28,29)30/h3-5,8-12,19,21H,6-7,13-15H2,1-2H3,(H,33,37)/t19-,21?/m0/s1.
What are the key properties of (9S)-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
(9S)-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide has a molecular weight of 556.55 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 121351820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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