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

C24H24F3N7O4 — CID 121352121

IUPAC(9S)-N-[4-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESCc1nc(-c2cccc(C(F)(F)F)c2)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1nccc(OCC(O)CO)n1
InChIInChI=1S/C24H24F3N7O4/c1-13-19-21(31-20(29-13)14-3-2-4-15(9-14)24(25,26)27)34(16-6-8-33(19)10-16)23(37)32-22-28-7-5-18(30-22)38-12-17(36)11-35/h2-5,7,9,16-17,35-36H,6,8,10-12H2,1H3,(H,28,30,32,37)/t16-,17?/m0/s1
InChIKeyYBFKDYOLYPQMJN-BHWOMJMDSA-N
MW531.50 g/mol
LogP2.62
Rot. Bonds6

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

(9S)-N-[4-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (PubChem CID 121352121) has the molecular formula C24H24F3N7O4 and a molecular weight of 531.50 g/mol. Its IUPAC name is (9S)-N-[4-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-[4-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
PubChem CID121352121
Molecular FormulaC24H24F3N7O4
Molecular Weight531.50 g/mol
Exact Mass531.18
IUPAC Name(9S)-N-[4-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESCc1nc(-c2cccc(C(F)(F)F)c2)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1nccc(OCC(O)CO)n1
InChIInChI=1S/C24H24F3N7O4/c1-13-19-21(31-20(29-13)14-3-2-4-15(9-14)24(25,26)27)34(16-6-8-33(19)10-16)23(37)32-22-28-7-5-18(30-22)38-12-17(36)11-35/h2-5,7,9,16-17,35-36H,6,8,10-12H2,1H3,(H,28,30,32,37)/t16-,17?/m0/s1
InChIKeyYBFKDYOLYPQMJN-BHWOMJMDSA-N
XLogP2.62
TPSA136.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.50
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-[4-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The IUPAC name of (9S)-N-[4-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (CID 121352121) is (9S)-N-[4-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.
What is the SMILES notation for (9S)-N-[4-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The canonical SMILES for (9S)-N-[4-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is Cc1nc(-c2cccc(C(F)(F)F)c2)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1nccc(OCC(O)CO)n1.
What is the InChIKey of (9S)-N-[4-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The InChIKey is YBFKDYOLYPQMJN-BHWOMJMDSA-N. The full InChI is InChI=1S/C24H24F3N7O4/c1-13-19-21(31-20(29-13)14-3-2-4-15(9-14)24(25,26)27)34(16-6-8-33(19)10-16)23(37)32-22-28-7-5-18(30-22)38-12-17(36)11-35/h2-5,7,9,16-17,35-36H,6,8,10-12H2,1H3,(H,28,30,32,37)/t16-,17?/m0/s1.
What are the key properties of (9S)-N-[4-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
(9S)-N-[4-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide has a molecular weight of 531.50 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[4-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 121352121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).