(9S)-4-chloro-N-[6-[3-(oxan-2-yloxy)propoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

C30H31ClF3N5O4 — CID 121350450

IUPAC(9S)-4-chloro-N-[6-[3-(oxan-2-yloxy)propoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESO=C(Nc1cccc(OCCCOC2CCCCO2)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2
InChIInChI=1S/C30H31ClF3N5O4/c31-22-17-23-28(37-27(22)19-6-3-7-20(16-19)30(32,33)34)39(21-11-12-38(23)18-21)29(40)36-24-8-4-9-25(35-24)41-14-5-15-43-26-10-1-2-13-42-26/h3-4,6-9,16-17,21,26H,1-2,5,10-15,18H2,(H,35,36,40)/t21-,26?/m0/s1
InChIKeySVZBUOISCFSEJX-GVNKFJBHSA-N
MW618.06 g/mol
LogP6.76
Rot. Bonds8

About (9S)-4-chloro-N-[6-[3-(oxan-2-yloxy)propoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

(9S)-4-chloro-N-[6-[3-(oxan-2-yloxy)propoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (PubChem CID 121350450) has the molecular formula C30H31ClF3N5O4 and a molecular weight of 618.06 g/mol. Its IUPAC name is (9S)-4-chloro-N-[6-[3-(oxan-2-yloxy)propoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-4-chloro-N-[6-[3-(oxan-2-yloxy)propoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
PubChem CID121350450
Molecular FormulaC30H31ClF3N5O4
Molecular Weight618.06 g/mol
Exact Mass617.20
IUPAC Name(9S)-4-chloro-N-[6-[3-(oxan-2-yloxy)propoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESO=C(Nc1cccc(OCCCOC2CCCCO2)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2
InChIInChI=1S/C30H31ClF3N5O4/c31-22-17-23-28(37-27(22)19-6-3-7-20(16-19)30(32,33)34)39(21-11-12-38(23)18-21)29(40)36-24-8-4-9-25(35-24)41-14-5-15-43-26-10-1-2-13-42-26/h3-4,6-9,16-17,21,26H,1-2,5,10-15,18H2,(H,35,36,40)/t21-,26?/m0/s1
InChIKeySVZBUOISCFSEJX-GVNKFJBHSA-N
XLogP6.76
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.06
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (9S)-4-chloro-N-[6-[3-(oxan-2-yloxy)propoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[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)-4-chloro-N-[6-[3-(oxan-2-yloxy)propoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The IUPAC name of (9S)-4-chloro-N-[6-[3-(oxan-2-yloxy)propoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (CID 121350450) is (9S)-4-chloro-N-[6-[3-(oxan-2-yloxy)propoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.
What is the SMILES notation for (9S)-4-chloro-N-[6-[3-(oxan-2-yloxy)propoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The canonical SMILES for (9S)-4-chloro-N-[6-[3-(oxan-2-yloxy)propoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is O=C(Nc1cccc(OCCCOC2CCCCO2)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2.
What is the InChIKey of (9S)-4-chloro-N-[6-[3-(oxan-2-yloxy)propoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The InChIKey is SVZBUOISCFSEJX-GVNKFJBHSA-N. The full InChI is InChI=1S/C30H31ClF3N5O4/c31-22-17-23-28(37-27(22)19-6-3-7-20(16-19)30(32,33)34)39(21-11-12-38(23)18-21)29(40)36-24-8-4-9-25(35-24)41-14-5-15-43-26-10-1-2-13-42-26/h3-4,6-9,16-17,21,26H,1-2,5,10-15,18H2,(H,35,36,40)/t21-,26?/m0/s1.
What are the key properties of (9S)-4-chloro-N-[6-[3-(oxan-2-yloxy)propoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
(9S)-4-chloro-N-[6-[3-(oxan-2-yloxy)propoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide has a molecular weight of 618.06 g/mol, XLogP of 6.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-4-chloro-N-[6-[3-(oxan-2-yloxy)propoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 121350450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).