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

C26H25ClF3N5O4 — CID 121359486

IUPAC(9S)-4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[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)c(Cl)cc2N2CCC[C@H]1C2
InChIInChI=1S/C26H25ClF3N5O4/c27-19-11-20-24(33-23(19)15-4-1-5-16(10-15)26(28,29)30)35(17-6-3-9-34(20)12-17)25(38)32-21-7-2-8-22(31-21)39-14-18(37)13-36/h1-2,4-5,7-8,10-11,17-18,36-37H,3,6,9,12-14H2,(H,31,32,38)/t17-,18-/m0/s1
InChIKeyIAXXUXWSCHCOGD-ROUUACIJSA-N
MW563.96 g/mol
LogP4.57
Rot. Bonds6

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

(9S)-4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (PubChem CID 121359486) has the molecular formula C26H25ClF3N5O4 and a molecular weight of 563.96 g/mol. Its IUPAC name is (9S)-4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
PubChem CID121359486
Molecular FormulaC26H25ClF3N5O4
Molecular Weight563.96 g/mol
Exact Mass563.15
IUPAC Name(9S)-4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[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)c(Cl)cc2N2CCC[C@H]1C2
InChIInChI=1S/C26H25ClF3N5O4/c27-19-11-20-24(33-23(19)15-4-1-5-16(10-15)26(28,29)30)35(17-6-3-9-34(20)12-17)25(38)32-21-7-2-8-22(31-21)39-14-18(37)13-36/h1-2,4-5,7-8,10-11,17-18,36-37H,3,6,9,12-14H2,(H,31,32,38)/t17-,18-/m0/s1
InChIKeyIAXXUXWSCHCOGD-ROUUACIJSA-N
XLogP4.57
TPSA111.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.96
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (9S)-4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[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)-4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?
The IUPAC name of (9S)-4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (CID 121359486) is (9S)-4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide.
What is the SMILES notation for (9S)-4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?
The canonical SMILES for (9S)-4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[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)c(Cl)cc2N2CCC[C@H]1C2.
What is the InChIKey of (9S)-4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?
The InChIKey is IAXXUXWSCHCOGD-ROUUACIJSA-N. The full InChI is InChI=1S/C26H25ClF3N5O4/c27-19-11-20-24(33-23(19)15-4-1-5-16(10-15)26(28,29)30)35(17-6-3-9-34(20)12-17)25(38)32-21-7-2-8-22(31-21)39-14-18(37)13-36/h1-2,4-5,7-8,10-11,17-18,36-37H,3,6,9,12-14H2,(H,31,32,38)/t17-,18-/m0/s1.
What are the key properties of (9S)-4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?
(9S)-4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide has a molecular weight of 563.96 g/mol, XLogP of 4.57, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 121359486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).