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

C26H26F3N7O4 — CID 121351875

IUPAC(9S)-N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESCC1(C)OC[C@@H](COc2cc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ncc4N4CC[C@H]3C4)ncn2)O1
InChIInChI=1S/C26H26F3N7O4/c1-25(2)39-13-18(40-25)12-38-21-9-20(31-14-32-21)33-24(37)36-17-6-7-35(11-17)19-10-30-22(34-23(19)36)15-4-3-5-16(8-15)26(27,28)29/h3-5,8-10,14,17-18H,6-7,11-13H2,1-2H3,(H,31,32,33,37)/t17-,18+/m0/s1
InChIKeyQTWWRNLCQMOVQT-ZWKOTPCHSA-N
MW557.53 g/mol
LogP4.11
Rot. Bonds5

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

(9S)-N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (PubChem CID 121351875) has the molecular formula C26H26F3N7O4 and a molecular weight of 557.53 g/mol. Its IUPAC name is (9S)-N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-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-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
PubChem CID121351875
Molecular FormulaC26H26F3N7O4
Molecular Weight557.53 g/mol
Exact Mass557.20
IUPAC Name(9S)-N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESCC1(C)OC[C@@H](COc2cc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ncc4N4CC[C@H]3C4)ncn2)O1
InChIInChI=1S/C26H26F3N7O4/c1-25(2)39-13-18(40-25)12-38-21-9-20(31-14-32-21)33-24(37)36-17-6-7-35(11-17)19-10-30-22(34-23(19)36)15-4-3-5-16(8-15)26(27,28)29/h3-5,8-10,14,17-18H,6-7,11-13H2,1-2H3,(H,31,32,33,37)/t17-,18+/m0/s1
InChIKeyQTWWRNLCQMOVQT-ZWKOTPCHSA-N
XLogP4.11
TPSA114.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.53
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (9S)-N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-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-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-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-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (CID 121351875) is (9S)-N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-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-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-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-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is CC1(C)OC[C@@H](COc2cc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ncc4N4CC[C@H]3C4)ncn2)O1.
What is the InChIKey of (9S)-N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The InChIKey is QTWWRNLCQMOVQT-ZWKOTPCHSA-N. The full InChI is InChI=1S/C26H26F3N7O4/c1-25(2)39-13-18(40-25)12-38-21-9-20(31-14-32-21)33-24(37)36-17-6-7-35(11-17)19-10-30-22(34-23(19)36)15-4-3-5-16(8-15)26(27,28)29/h3-5,8-10,14,17-18H,6-7,11-13H2,1-2H3,(H,31,32,33,37)/t17-,18+/m0/s1.
What are the key properties of (9S)-N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
(9S)-N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-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 557.53 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-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 121351875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).