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

C27H28F3N5O3 — CID 121350528

IUPAC(9S)-N-[6-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCC(C)(O)CCOc1cccc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)n1
InChIInChI=1S/C27H28F3N5O3/c1-26(2,37)12-14-38-23-8-4-7-22(32-23)33-25(36)35-19-11-13-34(16-19)21-10-9-20(31-24(21)35)17-5-3-6-18(15-17)27(28,29)30/h3-10,15,19,37H,11-14,16H2,1-2H3,(H,32,33,36)/t19-/m0/s1
InChIKeyIXKSSVHCYOJFOL-IBGZPJMESA-N
MW527.55 g/mol
LogP5.33
Rot. Bonds6

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

(9S)-N-[6-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 121350528) has the molecular formula C27H28F3N5O3 and a molecular weight of 527.55 g/mol. Its IUPAC name is (9S)-N-[6-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-[6-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID121350528
Molecular FormulaC27H28F3N5O3
Molecular Weight527.55 g/mol
Exact Mass527.21
IUPAC Name(9S)-N-[6-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCC(C)(O)CCOc1cccc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)n1
InChIInChI=1S/C27H28F3N5O3/c1-26(2,37)12-14-38-23-8-4-7-22(32-23)33-25(36)35-19-11-13-34(16-19)21-10-9-20(31-24(21)35)17-5-3-6-18(15-17)27(28,29)30/h3-10,15,19,37H,11-14,16H2,1-2H3,(H,32,33,36)/t19-/m0/s1
InChIKeyIXKSSVHCYOJFOL-IBGZPJMESA-N
XLogP5.33
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.55
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-[6-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-[6-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 121350528) is (9S)-N-[6-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-N-[6-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-[6-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is CC(C)(O)CCOc1cccc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)n1.
What is the InChIKey of (9S)-N-[6-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is IXKSSVHCYOJFOL-IBGZPJMESA-N. The full InChI is InChI=1S/C27H28F3N5O3/c1-26(2,37)12-14-38-23-8-4-7-22(32-23)33-25(36)35-19-11-13-34(16-19)21-10-9-20(31-24(21)35)17-5-3-6-18(15-17)27(28,29)30/h3-10,15,19,37H,11-14,16H2,1-2H3,(H,32,33,36)/t19-/m0/s1.
What are the key properties of (9S)-N-[6-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-[6-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 527.55 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[6-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 121350528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).