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

C29H27F3N6O4 — CID 121350535

IUPAC(9S)-4-cyano-N-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCC1(C)OCC(COc2cc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)c(C#N)cc4N4CC[C@H]3C4)ccn2)O1
InChIInChI=1S/C29H27F3N6O4/c1-28(2)41-16-22(42-28)15-40-24-12-20(6-8-34-24)35-27(39)38-21-7-9-37(14-21)23-11-18(13-33)25(36-26(23)38)17-4-3-5-19(10-17)29(30,31)32/h3-6,8,10-12,21-22H,7,9,14-16H2,1-2H3,(H,34,35,39)/t21-,22?/m0/s1
InChIKeyDRGFHXVBTRCFGB-HMTLIYDFSA-N
MW580.57 g/mol
LogP5.20
Rot. Bonds5

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

(9S)-4-cyano-N-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 121350535) has the molecular formula C29H27F3N6O4 and a molecular weight of 580.57 g/mol. Its IUPAC name is (9S)-4-cyano-N-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-4-cyano-N-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID121350535
Molecular FormulaC29H27F3N6O4
Molecular Weight580.57 g/mol
Exact Mass580.20
IUPAC Name(9S)-4-cyano-N-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCC1(C)OCC(COc2cc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)c(C#N)cc4N4CC[C@H]3C4)ccn2)O1
InChIInChI=1S/C29H27F3N6O4/c1-28(2)41-16-22(42-28)15-40-24-12-20(6-8-34-24)35-27(39)38-21-7-9-37(14-21)23-11-18(13-33)25(36-26(23)38)17-4-3-5-19(10-17)29(30,31)32/h3-6,8,10-12,21-22H,7,9,14-16H2,1-2H3,(H,34,35,39)/t21-,22?/m0/s1
InChIKeyDRGFHXVBTRCFGB-HMTLIYDFSA-N
XLogP5.20
TPSA112.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.57
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (9S)-4-cyano-N-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-4-cyano-N-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 121350535) is (9S)-4-cyano-N-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-4-cyano-N-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-4-cyano-N-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is CC1(C)OCC(COc2cc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)c(C#N)cc4N4CC[C@H]3C4)ccn2)O1.
What is the InChIKey of (9S)-4-cyano-N-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is DRGFHXVBTRCFGB-HMTLIYDFSA-N. The full InChI is InChI=1S/C29H27F3N6O4/c1-28(2)41-16-22(42-28)15-40-24-12-20(6-8-34-24)35-27(39)38-21-7-9-37(14-21)23-11-18(13-33)25(36-26(23)38)17-4-3-5-19(10-17)29(30,31)32/h3-6,8,10-12,21-22H,7,9,14-16H2,1-2H3,(H,34,35,39)/t21-,22?/m0/s1.
What are the key properties of (9S)-4-cyano-N-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-4-cyano-N-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 580.57 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-4-cyano-N-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 121350535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).