(9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide

C25H25F3N6O4 — CID 121351873

IUPAC(9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
SMILESO=C(Nc1cccc(OC[C@@H](O)CO)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ncc2N2CCC[C@H]1C2
InChIInChI=1S/C25H25F3N6O4/c26-25(27,28)16-5-1-4-15(10-16)22-29-11-19-23(32-22)34(17-6-3-9-33(19)12-17)24(37)31-20-7-2-8-21(30-20)38-14-18(36)13-35/h1-2,4-5,7-8,10-11,17-18,35-36H,3,6,9,12-14H2,(H,30,31,37)/t17-,18-/m0/s1
InChIKeyCSJVHBFGFHQMQS-ROUUACIJSA-N
MW530.51 g/mol
LogP3.31
Rot. Bonds6

About (9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide

(9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (PubChem CID 121351873) has the molecular formula C25H25F3N6O4 and a molecular weight of 530.51 g/mol. Its IUPAC name is (9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
PubChem CID121351873
Molecular FormulaC25H25F3N6O4
Molecular Weight530.51 g/mol
Exact Mass530.19
IUPAC Name(9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
SMILESO=C(Nc1cccc(OC[C@@H](O)CO)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ncc2N2CCC[C@H]1C2
InChIInChI=1S/C25H25F3N6O4/c26-25(27,28)16-5-1-4-15(10-16)22-29-11-19-23(32-22)34(17-6-3-9-33(19)12-17)24(37)31-20-7-2-8-21(30-20)38-14-18(36)13-35/h1-2,4-5,7-8,10-11,17-18,35-36H,3,6,9,12-14H2,(H,30,31,37)/t17-,18-/m0/s1
InChIKeyCSJVHBFGFHQMQS-ROUUACIJSA-N
XLogP3.31
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 ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?
The IUPAC name of (9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (CID 121351873) is (9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide.
What is the SMILES notation for (9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?
The canonical SMILES for (9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide is O=C(Nc1cccc(OC[C@@H](O)CO)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ncc2N2CCC[C@H]1C2.
What is the InChIKey of (9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?
The InChIKey is CSJVHBFGFHQMQS-ROUUACIJSA-N. The full InChI is InChI=1S/C25H25F3N6O4/c26-25(27,28)16-5-1-4-15(10-16)22-29-11-19-23(32-22)34(17-6-3-9-33(19)12-17)24(37)31-20-7-2-8-21(30-20)38-14-18(36)13-35/h1-2,4-5,7-8,10-11,17-18,35-36H,3,6,9,12-14H2,(H,30,31,37)/t17-,18-/m0/s1.
What are the key properties of (9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?
(9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide has a molecular weight of 530.51 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 121351873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).