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

C25H25F3N6O4 — CID 118974520

IUPAC(9S)-N-[4-(2,3-dihydroxypropoxy)-6-methylpyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1cc(OCC(O)CO)nc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)n1
InChIInChI=1S/C25H25F3N6O4/c1-14-9-21(38-13-18(36)12-35)31-23(29-14)32-24(37)34-17-7-8-33(11-17)20-6-5-19(30-22(20)34)15-3-2-4-16(10-15)25(26,27)28/h2-6,9-10,17-18,35-36H,7-8,11-13H2,1H3,(H,29,31,32,37)/t17-,18?/m0/s1
InChIKeyGXFQKEKGKUFWAB-ZENAZSQFSA-N
MW530.51 g/mol
LogP3.23
Rot. Bonds6

About (9S)-N-[4-(2,3-dihydroxypropoxy)-6-methylpyrimidin-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-(2,3-dihydroxypropoxy)-6-methylpyrimidin-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 118974520) has the molecular formula C25H25F3N6O4 and a molecular weight of 530.51 g/mol. Its IUPAC name is (9S)-N-[4-(2,3-dihydroxypropoxy)-6-methylpyrimidin-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-(2,3-dihydroxypropoxy)-6-methylpyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118974520
Molecular FormulaC25H25F3N6O4
Molecular Weight530.51 g/mol
Exact Mass530.19
IUPAC Name(9S)-N-[4-(2,3-dihydroxypropoxy)-6-methylpyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1cc(OCC(O)CO)nc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)n1
InChIInChI=1S/C25H25F3N6O4/c1-14-9-21(38-13-18(36)12-35)31-23(29-14)32-24(37)34-17-7-8-33(11-17)20-6-5-19(30-22(20)34)15-3-2-4-16(10-15)25(26,27)28/h2-6,9-10,17-18,35-36H,7-8,11-13H2,1H3,(H,29,31,32,37)/t17-,18?/m0/s1
InChIKeyGXFQKEKGKUFWAB-ZENAZSQFSA-N
XLogP3.23
TPSA123.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.51
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (9S)-N-[4-(2,3-dihydroxypropoxy)-6-methylpyrimidin-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-(2,3-dihydroxypropoxy)-6-methylpyrimidin-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-(2,3-dihydroxypropoxy)-6-methylpyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118974520) is (9S)-N-[4-(2,3-dihydroxypropoxy)-6-methylpyrimidin-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-(2,3-dihydroxypropoxy)-6-methylpyrimidin-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-(2,3-dihydroxypropoxy)-6-methylpyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is Cc1cc(OCC(O)CO)nc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)n1.
What is the InChIKey of (9S)-N-[4-(2,3-dihydroxypropoxy)-6-methylpyrimidin-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 GXFQKEKGKUFWAB-ZENAZSQFSA-N. The full InChI is InChI=1S/C25H25F3N6O4/c1-14-9-21(38-13-18(36)12-35)31-23(29-14)32-24(37)34-17-7-8-33(11-17)20-6-5-19(30-22(20)34)15-3-2-4-16(10-15)25(26,27)28/h2-6,9-10,17-18,35-36H,7-8,11-13H2,1H3,(H,29,31,32,37)/t17-,18?/m0/s1.
What are the key properties of (9S)-N-[4-(2,3-dihydroxypropoxy)-6-methylpyrimidin-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-(2,3-dihydroxypropoxy)-6-methylpyrimidin-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 530.51 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[4-(2,3-dihydroxypropoxy)-6-methylpyrimidin-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 118974520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).