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

C27H27ClF3N5O3 — CID 121350693

IUPAC(9S)-4-chloro-N-[6-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESCC(C)(O)CCOc1cccc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)c(Cl)cc3N3CC[C@H]2C3)n1
InChIInChI=1S/C27H27ClF3N5O3/c1-26(2,38)10-12-39-22-8-4-7-21(32-22)33-25(37)36-18-9-11-35(15-18)20-14-19(28)23(34-24(20)36)16-5-3-6-17(13-16)27(29,30)31/h3-8,13-14,18,38H,9-12,15H2,1-2H3,(H,32,33,37)/t18-/m0/s1
InChIKeyGJLHUUASGYCWFR-SFHVURJKSA-N
MW561.99 g/mol
LogP5.99
Rot. Bonds6

About (9S)-4-chloro-N-[6-(3-hydroxy-3-methylbutoxy)-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-hydroxy-3-methylbutoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (PubChem CID 121350693) has the molecular formula C27H27ClF3N5O3 and a molecular weight of 561.99 g/mol. Its IUPAC name is (9S)-4-chloro-N-[6-(3-hydroxy-3-methylbutoxy)-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-hydroxy-3-methylbutoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
PubChem CID121350693
Molecular FormulaC27H27ClF3N5O3
Molecular Weight561.99 g/mol
Exact Mass561.18
IUPAC Name(9S)-4-chloro-N-[6-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESCC(C)(O)CCOc1cccc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)c(Cl)cc3N3CC[C@H]2C3)n1
InChIInChI=1S/C27H27ClF3N5O3/c1-26(2,38)10-12-39-22-8-4-7-21(32-22)33-25(37)36-18-9-11-35(15-18)20-14-19(28)23(34-24(20)36)16-5-3-6-17(13-16)27(29,30)31/h3-8,13-14,18,38H,9-12,15H2,1-2H3,(H,32,33,37)/t18-/m0/s1
InChIKeyGJLHUUASGYCWFR-SFHVURJKSA-N
XLogP5.99
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.99
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (9S)-4-chloro-N-[6-(3-hydroxy-3-methylbutoxy)-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-hydroxy-3-methylbutoxy)-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-hydroxy-3-methylbutoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (CID 121350693) is (9S)-4-chloro-N-[6-(3-hydroxy-3-methylbutoxy)-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-hydroxy-3-methylbutoxy)-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-hydroxy-3-methylbutoxy)-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)(O)CCOc1cccc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)c(Cl)cc3N3CC[C@H]2C3)n1.
What is the InChIKey of (9S)-4-chloro-N-[6-(3-hydroxy-3-methylbutoxy)-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 GJLHUUASGYCWFR-SFHVURJKSA-N. The full InChI is InChI=1S/C27H27ClF3N5O3/c1-26(2,38)10-12-39-22-8-4-7-21(32-22)33-25(37)36-18-9-11-35(15-18)20-14-19(28)23(34-24(20)36)16-5-3-6-17(13-16)27(29,30)31/h3-8,13-14,18,38H,9-12,15H2,1-2H3,(H,32,33,37)/t18-/m0/s1.
What are the key properties of (9S)-4-chloro-N-[6-(3-hydroxy-3-methylbutoxy)-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-hydroxy-3-methylbutoxy)-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 561.99 g/mol, XLogP of 5.99, 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-hydroxy-3-methylbutoxy)-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 121350693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).