(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-11-carboxamide

C28H28F3N5O4 — CID 121350613

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-11-carboxamide
SMILESCC1(C)OC[C@H](COc2ccnc(NC(=O)C3C[C@H]4CN3c3ccc(-c5cccc(C(F)(F)F)c5)nc3N4)c2)O1
InChIInChI=1S/C28H28F3N5O4/c1-27(2)39-15-20(40-27)14-38-19-8-9-32-24(12-19)35-26(37)23-11-18-13-36(23)22-7-6-21(34-25(22)33-18)16-4-3-5-17(10-16)28(29,30)31/h3-10,12,18,20,23H,11,13-15H2,1-2H3,(H,33,34)(H,32,35,37)/t18-,20-,23?/m0/s1
InChIKeyKSUSXOMADOQNCG-ZTVINCFESA-N
MW555.56 g/mol
LogP4.70
Rot. Bonds6

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-11-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-11-carboxamide (PubChem CID 121350613) 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-11-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-11-carboxamide
PubChem CID121350613
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-11-carboxamide
SMILESCC1(C)OC[C@H](COc2ccnc(NC(=O)C3C[C@H]4CN3c3ccc(-c5cccc(C(F)(F)F)c5)nc3N4)c2)O1
InChIInChI=1S/C28H28F3N5O4/c1-27(2)39-15-20(40-27)14-38-19-8-9-32-24(12-19)35-26(37)23-11-18-13-36(23)22-7-6-21(34-25(22)33-18)16-4-3-5-17(10-16)28(29,30)31/h3-10,12,18,20,23H,11,13-15H2,1-2H3,(H,33,34)(H,32,35,37)/t18-,20-,23?/m0/s1
InChIKeyKSUSXOMADOQNCG-ZTVINCFESA-N
XLogP4.70
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.56
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-11-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-11-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-11-carboxamide (CID 121350613) 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-11-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-11-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-11-carboxamide is CC1(C)OC[C@H](COc2ccnc(NC(=O)C3C[C@H]4CN3c3ccc(-c5cccc(C(F)(F)F)c5)nc3N4)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-11-carboxamide?
The InChIKey is KSUSXOMADOQNCG-ZTVINCFESA-N. The full InChI is InChI=1S/C28H28F3N5O4/c1-27(2)39-15-20(40-27)14-38-19-8-9-32-24(12-19)35-26(37)23-11-18-13-36(23)22-7-6-21(34-25(22)33-18)16-4-3-5-17(10-16)28(29,30)31/h3-10,12,18,20,23H,11,13-15H2,1-2H3,(H,33,34)(H,32,35,37)/t18-,20-,23?/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-11-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-11-carboxamide has a molecular weight of 555.56 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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-11-carboxamide is sourced from PubChem (CID 121350613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).