8-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-yl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

C24H28F3N7O5 — CID 121352773

IUPAC8-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-yl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCC(NC(=O)c1ccc2c(n1)N(C(=O)Nc1ncc(OCC3COC(C)(C)O3)cn1)C1CCN2C1)C(F)(F)F
InChIInChI=1S/C24H28F3N7O5/c1-13(24(25,26)27)30-20(35)17-4-5-18-19(31-17)34(14-6-7-33(18)10-14)22(36)32-21-28-8-15(9-29-21)37-11-16-12-38-23(2,3)39-16/h4-5,8-9,13-14,16H,6-7,10-12H2,1-3H3,(H,30,35)(H,28,29,32,36)
InChIKeyDNHLSMPQJNQTFA-UHFFFAOYSA-N
MW551.53 g/mol
LogP2.71
Rot. Bonds6

About 8-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-yl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

8-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-yl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 121352773) has the molecular formula C24H28F3N7O5 and a molecular weight of 551.53 g/mol. Its IUPAC name is 8-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-yl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.

Molecular Properties

Compound Name8-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-yl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
PubChem CID121352773
Molecular FormulaC24H28F3N7O5
Molecular Weight551.53 g/mol
Exact Mass551.21
IUPAC Name8-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-yl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCC(NC(=O)c1ccc2c(n1)N(C(=O)Nc1ncc(OCC3COC(C)(C)O3)cn1)C1CCN2C1)C(F)(F)F
InChIInChI=1S/C24H28F3N7O5/c1-13(24(25,26)27)30-20(35)17-4-5-18-19(31-17)34(14-6-7-33(18)10-14)22(36)32-21-28-8-15(9-29-21)37-11-16-12-38-23(2,3)39-16/h4-5,8-9,13-14,16H,6-7,10-12H2,1-3H3,(H,30,35)(H,28,29,32,36)
InChIKeyDNHLSMPQJNQTFA-UHFFFAOYSA-N
XLogP2.71
TPSA131.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.53
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-yl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-yl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The IUPAC name of 8-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-yl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (CID 121352773) is 8-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-yl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.
What is the SMILES notation for 8-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-yl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The canonical SMILES for 8-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-yl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is CC(NC(=O)c1ccc2c(n1)N(C(=O)Nc1ncc(OCC3COC(C)(C)O3)cn1)C1CCN2C1)C(F)(F)F.
What is the InChIKey of 8-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-yl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The InChIKey is DNHLSMPQJNQTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N7O5/c1-13(24(25,26)27)30-20(35)17-4-5-18-19(31-17)34(14-6-7-33(18)10-14)22(36)32-21-28-8-15(9-29-21)37-11-16-12-38-23(2,3)39-16/h4-5,8-9,13-14,16H,6-7,10-12H2,1-3H3,(H,30,35)(H,28,29,32,36).
What are the key properties of 8-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-yl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
8-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-yl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide has a molecular weight of 551.53 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-yl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 121352773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).