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

C28H28F3N5O4 — CID 118107285

IUPAC(9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCC1(C)OC[C@H](COc2ccnc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ccc4N4CC[C@H]3C4)c2)O1
InChIInChI=1S/C28H28F3N5O4/c1-27(2)39-16-21(40-27)15-38-20-8-10-32-24(13-20)34-26(37)36-19-9-11-35(14-19)23-7-6-22(33-25(23)36)17-4-3-5-18(12-17)28(29,30)31/h3-8,10,12-13,19,21H,9,11,14-16H2,1-2H3,(H,32,34,37)/t19-,21-/m0/s1
InChIKeyRFFQFUUXPWRZJR-FPOVZHCZSA-N
MW555.56 g/mol
LogP5.32
Rot. Bonds5

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

(9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118107285) has the molecular formula C28H28F3N5O4 and a molecular weight of 555.56 g/mol. Its IUPAC name is (9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-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)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118107285
Molecular FormulaC28H28F3N5O4
Molecular Weight555.56 g/mol
Exact Mass555.21
IUPAC Name(9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCC1(C)OC[C@H](COc2ccnc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ccc4N4CC[C@H]3C4)c2)O1
InChIInChI=1S/C28H28F3N5O4/c1-27(2)39-16-21(40-27)15-38-20-8-10-32-24(13-20)34-26(37)36-19-9-11-35(14-19)23-7-6-22(33-25(23)36)17-4-3-5-18(12-17)28(29,30)31/h3-8,10,12-13,19,21H,9,11,14-16H2,1-2H3,(H,32,34,37)/t19-,21-/m0/s1
InChIKeyRFFQFUUXPWRZJR-FPOVZHCZSA-N
XLogP5.32
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.56
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-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)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-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)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118107285) is (9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-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)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-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)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-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)OC[C@H](COc2ccnc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ccc4N4CC[C@H]3C4)c2)O1.
What is the InChIKey of (9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-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 RFFQFUUXPWRZJR-FPOVZHCZSA-N. The full InChI is InChI=1S/C28H28F3N5O4/c1-27(2)39-16-21(40-27)15-38-20-8-10-32-24(13-20)34-26(37)36-19-9-11-35(14-19)23-7-6-22(33-25(23)36)17-4-3-5-18(12-17)28(29,30)31/h3-8,10,12-13,19,21H,9,11,14-16H2,1-2H3,(H,32,34,37)/t19-,21-/m0/s1.
What are the key properties of (9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-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 555.56 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-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 118107285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).