(9S)-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide

C28H30F3N7O4 — CID 121351744

IUPAC(9S)-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
SMILESCc1nc(-c2cccc(C(F)(F)F)c2)nc2c1N1CCC[C@@H](C1)N2C(=O)Nc1nccc(OCC2COC(C)(C)O2)n1
InChIInChI=1S/C28H30F3N7O4/c1-16-22-24(35-23(33-16)17-6-4-7-18(12-17)28(29,30)31)38(19-8-5-11-37(22)13-19)26(39)36-25-32-10-9-21(34-25)40-14-20-15-41-27(2,3)42-20/h4,6-7,9-10,12,19-20H,5,8,11,13-15H2,1-3H3,(H,32,34,36,39)/t19-,20?/m0/s1
InChIKeyWJZBFPCJDIPVJR-XJDOXCRVSA-N
MW585.59 g/mol
LogP4.81
Rot. Bonds5

About (9S)-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide

(9S)-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (PubChem CID 121351744) has the molecular formula C28H30F3N7O4 and a molecular weight of 585.59 g/mol. Its IUPAC name is (9S)-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
PubChem CID121351744
Molecular FormulaC28H30F3N7O4
Molecular Weight585.59 g/mol
Exact Mass585.23
IUPAC Name(9S)-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
SMILESCc1nc(-c2cccc(C(F)(F)F)c2)nc2c1N1CCC[C@@H](C1)N2C(=O)Nc1nccc(OCC2COC(C)(C)O2)n1
InChIInChI=1S/C28H30F3N7O4/c1-16-22-24(35-23(33-16)17-6-4-7-18(12-17)28(29,30)31)38(19-8-5-11-37(22)13-19)26(39)36-25-32-10-9-21(34-25)40-14-20-15-41-27(2,3)42-20/h4,6-7,9-10,12,19-20H,5,8,11,13-15H2,1-3H3,(H,32,34,36,39)/t19-,20?/m0/s1
InChIKeyWJZBFPCJDIPVJR-XJDOXCRVSA-N
XLogP4.81
TPSA114.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.59
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (9S)-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?
The IUPAC name of (9S)-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (CID 121351744) is (9S)-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide.
What is the SMILES notation for (9S)-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?
The canonical SMILES for (9S)-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide is Cc1nc(-c2cccc(C(F)(F)F)c2)nc2c1N1CCC[C@@H](C1)N2C(=O)Nc1nccc(OCC2COC(C)(C)O2)n1.
What is the InChIKey of (9S)-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?
The InChIKey is WJZBFPCJDIPVJR-XJDOXCRVSA-N. The full InChI is InChI=1S/C28H30F3N7O4/c1-16-22-24(35-23(33-16)17-6-4-7-18(12-17)28(29,30)31)38(19-8-5-11-37(22)13-19)26(39)36-25-32-10-9-21(34-25)40-14-20-15-41-27(2,3)42-20/h4,6-7,9-10,12,19-20H,5,8,11,13-15H2,1-3H3,(H,32,34,36,39)/t19-,20?/m0/s1.
What are the key properties of (9S)-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?
(9S)-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide has a molecular weight of 585.59 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 121351744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).