(9S)-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide

C26H26F3N7O4 — CID 121351943

IUPAC(9S)-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide
SMILESCC1(C)OC[C@@H](COc2cnc(NC(=O)C3C[C@H]4CN3c3cnc(-c5cccc(C(F)(F)F)c5)nc3N4)nc2)O1
InChIInChI=1S/C26H26F3N7O4/c1-25(2)39-13-18(40-25)12-38-17-8-31-24(32-9-17)35-23(37)19-7-16-11-36(19)20-10-30-21(34-22(20)33-16)14-4-3-5-15(6-14)26(27,28)29/h3-6,8-10,16,18-19H,7,11-13H2,1-2H3,(H,30,33,34)(H,31,32,35,37)/t16-,18+,19?/m0/s1
InChIKeyVHJPUAOTOBDELE-CXEJCQMISA-N
MW557.53 g/mol
LogP3.49
Rot. Bonds6

About (9S)-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide

(9S)-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide (PubChem CID 121351943) has the molecular formula C26H26F3N7O4 and a molecular weight of 557.53 g/mol. Its IUPAC name is (9S)-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide.

Molecular Properties

Compound Name(9S)-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide
PubChem CID121351943
Molecular FormulaC26H26F3N7O4
Molecular Weight557.53 g/mol
Exact Mass557.20
IUPAC Name(9S)-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide
SMILESCC1(C)OC[C@@H](COc2cnc(NC(=O)C3C[C@H]4CN3c3cnc(-c5cccc(C(F)(F)F)c5)nc3N4)nc2)O1
InChIInChI=1S/C26H26F3N7O4/c1-25(2)39-13-18(40-25)12-38-17-8-31-24(32-9-17)35-23(37)19-7-16-11-36(19)20-10-30-21(34-22(20)33-16)14-4-3-5-15(6-14)26(27,28)29/h3-6,8-10,16,18-19H,7,11-13H2,1-2H3,(H,30,33,34)(H,31,32,35,37)/t16-,18+,19?/m0/s1
InChIKeyVHJPUAOTOBDELE-CXEJCQMISA-N
XLogP3.49
TPSA123.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.53
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (9S)-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide?
The IUPAC name of (9S)-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide (CID 121351943) is (9S)-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide.
What is the SMILES notation for (9S)-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide?
The canonical SMILES for (9S)-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide is CC1(C)OC[C@@H](COc2cnc(NC(=O)C3C[C@H]4CN3c3cnc(-c5cccc(C(F)(F)F)c5)nc3N4)nc2)O1.
What is the InChIKey of (9S)-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide?
The InChIKey is VHJPUAOTOBDELE-CXEJCQMISA-N. The full InChI is InChI=1S/C26H26F3N7O4/c1-25(2)39-13-18(40-25)12-38-17-8-31-24(32-9-17)35-23(37)19-7-16-11-36(19)20-10-30-21(34-22(20)33-16)14-4-3-5-15(6-14)26(27,28)29/h3-6,8-10,16,18-19H,7,11-13H2,1-2H3,(H,30,33,34)(H,31,32,35,37)/t16-,18+,19?/m0/s1.
What are the key properties of (9S)-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide?
(9S)-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide has a molecular weight of 557.53 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide is sourced from PubChem (CID 121351943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).