N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

C24H23F3N6O4 — CID 140938766

IUPACN-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESO=C(Nc1ccnc(OC[C@H](O)CO)c1)N1c2nc(-c3cccc(C(F)(F)F)c3)ncc2N2CCC1C2
InChIInChI=1S/C24H23F3N6O4/c25-24(26,27)15-3-1-2-14(8-15)21-29-10-19-22(31-21)33(17-5-7-32(19)11-17)23(36)30-16-4-6-28-20(9-16)37-13-18(35)12-34/h1-4,6,8-10,17-18,34-35H,5,7,11-13H2,(H,28,30,36)/t17?,18-/m1/s1
InChIKeyLSAQWLIZDDFOQY-QRWMCTBCSA-N
MW516.48 g/mol
LogP2.92
Rot. Bonds6

About N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (PubChem CID 140938766) has the molecular formula C24H23F3N6O4 and a molecular weight of 516.48 g/mol. Its IUPAC name is N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.

Molecular Properties

Compound NameN-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
PubChem CID140938766
Molecular FormulaC24H23F3N6O4
Molecular Weight516.48 g/mol
Exact Mass516.17
IUPAC NameN-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESO=C(Nc1ccnc(OC[C@H](O)CO)c1)N1c2nc(-c3cccc(C(F)(F)F)c3)ncc2N2CCC1C2
InChIInChI=1S/C24H23F3N6O4/c25-24(26,27)15-3-1-2-14(8-15)21-29-10-19-22(31-21)33(17-5-7-32(19)11-17)23(36)30-16-4-6-28-20(9-16)37-13-18(35)12-34/h1-4,6,8-10,17-18,34-35H,5,7,11-13H2,(H,28,30,36)/t17?,18-/m1/s1
InChIKeyLSAQWLIZDDFOQY-QRWMCTBCSA-N
XLogP2.92
TPSA123.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.48
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-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 N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-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 N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (CID 140938766) is N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-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 N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-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 N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is O=C(Nc1ccnc(OC[C@H](O)CO)c1)N1c2nc(-c3cccc(C(F)(F)F)c3)ncc2N2CCC1C2.
What is the InChIKey of N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The InChIKey is LSAQWLIZDDFOQY-QRWMCTBCSA-N. The full InChI is InChI=1S/C24H23F3N6O4/c25-24(26,27)15-3-1-2-14(8-15)21-29-10-19-22(31-21)33(17-5-7-32(19)11-17)23(36)30-16-4-6-28-20(9-16)37-13-18(35)12-34/h1-4,6,8-10,17-18,34-35H,5,7,11-13H2,(H,28,30,36)/t17?,18-/m1/s1.
What are the key properties of N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-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 516.48 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-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 140938766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).