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

C26H27F3N6O3 — CID 121350674

IUPAC(9S)-N-[2-(3-hydroxy-3-methylbutoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCC(C)(O)CCOc1nccc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)n1
InChIInChI=1S/C26H27F3N6O3/c1-25(2,37)10-13-38-23-30-11-8-21(32-23)33-24(36)35-18-9-12-34(15-18)20-7-6-19(31-22(20)35)16-4-3-5-17(14-16)26(27,28)29/h3-8,11,14,18,37H,9-10,12-13,15H2,1-2H3,(H,30,32,33,36)/t18-/m0/s1
InChIKeyBATSPIDCHAWOPN-SFHVURJKSA-N
MW528.54 g/mol
LogP4.73
Rot. Bonds6

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

(9S)-N-[2-(3-hydroxy-3-methylbutoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 121350674) has the molecular formula C26H27F3N6O3 and a molecular weight of 528.54 g/mol. Its IUPAC name is (9S)-N-[2-(3-hydroxy-3-methylbutoxy)pyrimidin-4-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-[2-(3-hydroxy-3-methylbutoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID121350674
Molecular FormulaC26H27F3N6O3
Molecular Weight528.54 g/mol
Exact Mass528.21
IUPAC Name(9S)-N-[2-(3-hydroxy-3-methylbutoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCC(C)(O)CCOc1nccc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)n1
InChIInChI=1S/C26H27F3N6O3/c1-25(2,37)10-13-38-23-30-11-8-21(32-23)33-24(36)35-18-9-12-34(15-18)20-7-6-19(31-22(20)35)16-4-3-5-17(14-16)26(27,28)29/h3-8,11,14,18,37H,9-10,12-13,15H2,1-2H3,(H,30,32,33,36)/t18-/m0/s1
InChIKeyBATSPIDCHAWOPN-SFHVURJKSA-N
XLogP4.73
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.54
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (9S)-N-[2-(3-hydroxy-3-methylbutoxy)pyrimidin-4-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-[2-(3-hydroxy-3-methylbutoxy)pyrimidin-4-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-[2-(3-hydroxy-3-methylbutoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 121350674) is (9S)-N-[2-(3-hydroxy-3-methylbutoxy)pyrimidin-4-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-[2-(3-hydroxy-3-methylbutoxy)pyrimidin-4-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-[2-(3-hydroxy-3-methylbutoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is CC(C)(O)CCOc1nccc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)n1.
What is the InChIKey of (9S)-N-[2-(3-hydroxy-3-methylbutoxy)pyrimidin-4-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 BATSPIDCHAWOPN-SFHVURJKSA-N. The full InChI is InChI=1S/C26H27F3N6O3/c1-25(2,37)10-13-38-23-30-11-8-21(32-23)33-24(36)35-18-9-12-34(15-18)20-7-6-19(31-22(20)35)16-4-3-5-17(14-16)26(27,28)29/h3-8,11,14,18,37H,9-10,12-13,15H2,1-2H3,(H,30,32,33,36)/t18-/m0/s1.
What are the key properties of (9S)-N-[2-(3-hydroxy-3-methylbutoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-[2-(3-hydroxy-3-methylbutoxy)pyrimidin-4-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 528.54 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[2-(3-hydroxy-3-methylbutoxy)pyrimidin-4-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 121350674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).