(9S)-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C26H27F3N8O — CID 118969482

IUPAC(9S)-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCN1CCN(c2ccnc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ccc4N4CC[C@H]3C4)n2)CC1
InChIInChI=1S/C26H27F3N8O/c1-34-11-13-35(14-12-34)22-7-9-30-24(32-22)33-25(38)37-19-8-10-36(16-19)21-6-5-20(31-23(21)37)17-3-2-4-18(15-17)26(27,28)29/h2-7,9,15,19H,8,10-14,16H2,1H3,(H,30,32,33,38)/t19-/m0/s1
InChIKeyUMENNENHRZVQQO-IBGZPJMESA-N
MW524.55 g/mol
LogP3.94
Rot. Bonds3

About (9S)-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118969482) has the molecular formula C26H27F3N8O and a molecular weight of 524.55 g/mol. Its IUPAC name is (9S)-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118969482
Molecular FormulaC26H27F3N8O
Molecular Weight524.55 g/mol
Exact Mass524.23
IUPAC Name(9S)-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCN1CCN(c2ccnc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ccc4N4CC[C@H]3C4)n2)CC1
InChIInChI=1S/C26H27F3N8O/c1-34-11-13-35(14-12-34)22-7-9-30-24(32-22)33-25(38)37-19-8-10-36(16-19)21-6-5-20(31-23(21)37)17-3-2-4-18(15-17)26(27,28)29/h2-7,9,15,19H,8,10-14,16H2,1H3,(H,30,32,33,38)/t19-/m0/s1
InChIKeyUMENNENHRZVQQO-IBGZPJMESA-N
XLogP3.94
TPSA80.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.55
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (9S)-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118969482) is (9S)-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is CN1CCN(c2ccnc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ccc4N4CC[C@H]3C4)n2)CC1.
What is the InChIKey of (9S)-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is UMENNENHRZVQQO-IBGZPJMESA-N. The full InChI is InChI=1S/C26H27F3N8O/c1-34-11-13-35(14-12-34)22-7-9-30-24(32-22)33-25(38)37-19-8-10-36(16-19)21-6-5-20(31-23(21)37)17-3-2-4-18(15-17)26(27,28)29/h2-7,9,15,19H,8,10-14,16H2,1H3,(H,30,32,33,38)/t19-/m0/s1.
What are the key properties of (9S)-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 524.55 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118969482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).