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

C25H23ClF3N5O3 — CID 121350500

IUPAC(9S)-4-chloro-N-[6-(3-hydroxypropoxy)-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(OCCCO)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2
InChIInChI=1S/C25H23ClF3N5O3/c26-18-13-19-23(32-22(18)15-4-1-5-16(12-15)25(27,28)29)34(17-8-9-33(19)14-17)24(36)31-20-6-2-7-21(30-20)37-11-3-10-35/h1-2,4-7,12-13,17,35H,3,8-11,14H2,(H,30,31,36)/t17-/m0/s1
InChIKeyDMQITYOHMCJLDU-KRWDZBQOSA-N
MW533.94 g/mol
LogP5.21
Rot. Bonds6

About (9S)-4-chloro-N-[6-(3-hydroxypropoxy)-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-hydroxypropoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (PubChem CID 121350500) has the molecular formula C25H23ClF3N5O3 and a molecular weight of 533.94 g/mol. Its IUPAC name is (9S)-4-chloro-N-[6-(3-hydroxypropoxy)-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-hydroxypropoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
PubChem CID121350500
Molecular FormulaC25H23ClF3N5O3
Molecular Weight533.94 g/mol
Exact Mass533.14
IUPAC Name(9S)-4-chloro-N-[6-(3-hydroxypropoxy)-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(OCCCO)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2
InChIInChI=1S/C25H23ClF3N5O3/c26-18-13-19-23(32-22(18)15-4-1-5-16(12-15)25(27,28)29)34(17-8-9-33(19)14-17)24(36)31-20-6-2-7-21(30-20)37-11-3-10-35/h1-2,4-7,12-13,17,35H,3,8-11,14H2,(H,30,31,36)/t17-/m0/s1
InChIKeyDMQITYOHMCJLDU-KRWDZBQOSA-N
XLogP5.21
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.94
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9S)-4-chloro-N-[6-(3-hydroxypropoxy)-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-hydroxypropoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (CID 121350500) is (9S)-4-chloro-N-[6-(3-hydroxypropoxy)-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-hydroxypropoxy)-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-hydroxypropoxy)-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(OCCCO)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-hydroxypropoxy)-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 DMQITYOHMCJLDU-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H23ClF3N5O3/c26-18-13-19-23(32-22(18)15-4-1-5-16(12-15)25(27,28)29)34(17-8-9-33(19)14-17)24(36)31-20-6-2-7-21(30-20)37-11-3-10-35/h1-2,4-7,12-13,17,35H,3,8-11,14H2,(H,30,31,36)/t17-/m0/s1.
What are the key properties of (9S)-4-chloro-N-[6-(3-hydroxypropoxy)-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-hydroxypropoxy)-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 533.94 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-4-chloro-N-[6-(3-hydroxypropoxy)-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 121350500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).