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

C26H25ClF3N5O3 — CID 121359253

IUPAC4-chloro-N-[5-[(2R)-2-hydroxybutoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESCC[C@@H](O)COc1ccc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)c(Cl)cc3N3CCC2C3)nc1
InChIInChI=1S/C26H25ClF3N5O3/c1-2-18(36)14-38-19-6-7-22(31-12-19)32-25(37)35-17-8-9-34(13-17)21-11-20(27)23(33-24(21)35)15-4-3-5-16(10-15)26(28,29)30/h3-7,10-12,17-18,36H,2,8-9,13-14H2,1H3,(H,31,32,37)/t17?,18-/m1/s1
InChIKeyXPMHITIBWYAIDE-QRWMCTBCSA-N
MW547.97 g/mol
LogP5.60
Rot. Bonds6

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

4-chloro-N-[5-[(2R)-2-hydroxybutoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (PubChem CID 121359253) has the molecular formula C26H25ClF3N5O3 and a molecular weight of 547.97 g/mol. Its IUPAC name is 4-chloro-N-[5-[(2R)-2-hydroxybutoxy]-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 Name4-chloro-N-[5-[(2R)-2-hydroxybutoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
PubChem CID121359253
Molecular FormulaC26H25ClF3N5O3
Molecular Weight547.97 g/mol
Exact Mass547.16
IUPAC Name4-chloro-N-[5-[(2R)-2-hydroxybutoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESCC[C@@H](O)COc1ccc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)c(Cl)cc3N3CCC2C3)nc1
InChIInChI=1S/C26H25ClF3N5O3/c1-2-18(36)14-38-19-6-7-22(31-12-19)32-25(37)35-17-8-9-34(13-17)21-11-20(27)23(33-24(21)35)15-4-3-5-16(10-15)26(28,29)30/h3-7,10-12,17-18,36H,2,8-9,13-14H2,1H3,(H,31,32,37)/t17?,18-/m1/s1
InChIKeyXPMHITIBWYAIDE-QRWMCTBCSA-N
XLogP5.60
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.97
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-chloro-N-[5-[(2R)-2-hydroxybutoxy]-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 4-chloro-N-[5-[(2R)-2-hydroxybutoxy]-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 4-chloro-N-[5-[(2R)-2-hydroxybutoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (CID 121359253) is 4-chloro-N-[5-[(2R)-2-hydroxybutoxy]-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 4-chloro-N-[5-[(2R)-2-hydroxybutoxy]-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 4-chloro-N-[5-[(2R)-2-hydroxybutoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is CC[C@@H](O)COc1ccc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)c(Cl)cc3N3CCC2C3)nc1.
What is the InChIKey of 4-chloro-N-[5-[(2R)-2-hydroxybutoxy]-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 XPMHITIBWYAIDE-QRWMCTBCSA-N. The full InChI is InChI=1S/C26H25ClF3N5O3/c1-2-18(36)14-38-19-6-7-22(31-12-19)32-25(37)35-17-8-9-34(13-17)21-11-20(27)23(33-24(21)35)15-4-3-5-16(10-15)26(28,29)30/h3-7,10-12,17-18,36H,2,8-9,13-14H2,1H3,(H,31,32,37)/t17?,18-/m1/s1.
What are the key properties of 4-chloro-N-[5-[(2R)-2-hydroxybutoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
4-chloro-N-[5-[(2R)-2-hydroxybutoxy]-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 547.97 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-[(2R)-2-hydroxybutoxy]-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 121359253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).