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

C27H26ClF3N6O4 — CID 121350686

IUPAC(9S)-4-chloro-N-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESCC1(C)OCC(COc2cc(NC(=O)N3c4nc(-c5ccnc(C(F)(F)F)c5)c(Cl)cc4N4CC[C@H]3C4)ccn2)O1
InChIInChI=1S/C27H26ClF3N6O4/c1-26(2)40-14-18(41-26)13-39-22-10-16(4-7-33-22)34-25(38)37-17-5-8-36(12-17)20-11-19(28)23(35-24(20)37)15-3-6-32-21(9-15)27(29,30)31/h3-4,6-7,9-11,17-18H,5,8,12-14H2,1-2H3,(H,33,34,38)/t17-,18?/m0/s1
InChIKeyLEZOLFCBASMJKG-ZENAZSQFSA-N
MW590.99 g/mol
LogP5.37
Rot. Bonds5

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

(9S)-4-chloro-N-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (PubChem CID 121350686) has the molecular formula C27H26ClF3N6O4 and a molecular weight of 590.99 g/mol. Its IUPAC name is (9S)-4-chloro-N-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-4-chloro-N-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
PubChem CID121350686
Molecular FormulaC27H26ClF3N6O4
Molecular Weight590.99 g/mol
Exact Mass590.17
IUPAC Name(9S)-4-chloro-N-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESCC1(C)OCC(COc2cc(NC(=O)N3c4nc(-c5ccnc(C(F)(F)F)c5)c(Cl)cc4N4CC[C@H]3C4)ccn2)O1
InChIInChI=1S/C27H26ClF3N6O4/c1-26(2)40-14-18(41-26)13-39-22-10-16(4-7-33-22)34-25(38)37-17-5-8-36(12-17)20-11-19(28)23(35-24(20)37)15-3-6-32-21(9-15)27(29,30)31/h3-4,6-7,9-11,17-18H,5,8,12-14H2,1-2H3,(H,33,34,38)/t17-,18?/m0/s1
InChIKeyLEZOLFCBASMJKG-ZENAZSQFSA-N
XLogP5.37
TPSA101.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.99
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

4-chloro-N-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
CID 121350503
(9S)-4-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
CID 159582032
(9S)-4-chloro-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
CID 158623633
5-[3-(difluoromethyl)phenyl]-N-[2-[[(4R)-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 121359661
(9S)-4-chloro-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
CID 121350634
4-chloro-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
CID 121350708
(9S)-4-chloro-N-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
CID 121350582
4-chloro-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
CID 121350710
(9S)-4-chloro-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
CID 137479275
4-chloro-N-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
CID 121351634
N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 121359723
(9S)-4-chloro-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
CID 121351709

Frequently Asked Questions

What is the IUPAC name of (9S)-4-chloro-N-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The IUPAC name of (9S)-4-chloro-N-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (CID 121350686) is (9S)-4-chloro-N-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.
What is the SMILES notation for (9S)-4-chloro-N-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The canonical SMILES for (9S)-4-chloro-N-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is CC1(C)OCC(COc2cc(NC(=O)N3c4nc(-c5ccnc(C(F)(F)F)c5)c(Cl)cc4N4CC[C@H]3C4)ccn2)O1.
What is the InChIKey of (9S)-4-chloro-N-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The InChIKey is LEZOLFCBASMJKG-ZENAZSQFSA-N. The full InChI is InChI=1S/C27H26ClF3N6O4/c1-26(2)40-14-18(41-26)13-39-22-10-16(4-7-33-22)34-25(38)37-17-5-8-36(12-17)20-11-19(28)23(35-24(20)37)15-3-6-32-21(9-15)27(29,30)31/h3-4,6-7,9-11,17-18H,5,8,12-14H2,1-2H3,(H,33,34,38)/t17-,18?/m0/s1.
What are the key properties of (9S)-4-chloro-N-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
(9S)-4-chloro-N-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide has a molecular weight of 590.99 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-4-chloro-N-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 121350686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).