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

C26H25ClF3N5O4 — CID 121359420

About (9S)-4-chloro-N-[6-[(2R)-2,3-dihydroxypropoxy]-3-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-[(2R)-2,3-dihydroxypropoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (PubChem CID 121359420) has the molecular formula C26H25ClF3N5O4 and a molecular weight of 563.96 g/mol. Its IUPAC name is (9S)-4-chloro-N-[6-[(2R)-2,3-dihydroxypropoxy]-3-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-[(2R)-2,3-dihydroxypropoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
• PubChem CID: 121359420
• Molecular Formula: C26H25ClF3N5O4
• Molecular Weight: 563.96 g/mol
• Exact Mass: 563.15
• IUPAC Name: (9S)-4-chloro-N-[6-[(2R)-2,3-dihydroxypropoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
• SMILES: O=C(Nc1ccc(OC[C@H](O)CO)nc1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CCC[C@H]1C2
• InChI: InChI=1S/C26H25ClF3N5O4/c27-20-10-21-24(33-23(20)15-3-1-4-16(9-15)26(28,29)30)35(18-5-2-8-34(21)12-18)25(38)32-17-6-7-22(31-11-17)39-14-19(37)13-36/h1,3-4,6-7,9-11,18-19,36-37H,2,5,8,12-14H2,(H,32,38)/t18-,19+/m0/s1
• InChIKey: CSQKEBAYYACEBU-RBUKOAKNSA-N
• XLogP: 4.57
• TPSA: 111.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.96
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (9S)-4-chloro-N-[6-[(2R)-2,3-dihydroxypropoxy]-3-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-[(2R)-2,3-dihydroxypropoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (CID 121359420) is (9S)-4-chloro-N-[6-[(2R)-2,3-dihydroxypropoxy]-3-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-[(2R)-2,3-dihydroxypropoxy]-3-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-[(2R)-2,3-dihydroxypropoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide is O=C(Nc1ccc(OC[C@H](O)CO)nc1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CCC[C@H]1C2.

What is the InChIKey of (9S)-4-chloro-N-[6-[(2R)-2,3-dihydroxypropoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?

The InChIKey is CSQKEBAYYACEBU-RBUKOAKNSA-N. The full InChI is InChI=1S/C26H25ClF3N5O4/c27-20-10-21-24(33-23(20)15-3-1-4-16(9-15)26(28,29)30)35(18-5-2-8-34(21)12-18)25(38)32-17-6-7-22(31-11-17)39-14-19(37)13-36/h1,3-4,6-7,9-11,18-19,36-37H,2,5,8,12-14H2,(H,32,38)/t18-,19+/m0/s1.

What are the key properties of (9S)-4-chloro-N-[6-[(2R)-2,3-dihydroxypropoxy]-3-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-[(2R)-2,3-dihydroxypropoxy]-3-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-[(2R)-2,3-dihydroxypropoxy]-3-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 121359420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).