(9S)-8-N-(4-bromo-2-pyridinyl)-5-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide

C19H20BrF3N6O2 — CID 121352469

IUPAC(9S)-8-N-(4-bromo-2-pyridinyl)-5-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide
SMILESC[C@H](NC(=O)C1C=CC2=C(N1)N(C(=O)Nc1cc(Br)ccn1)[C@H]1CCN2C1)C(F)(F)F
InChIInChI=1S/C19H20BrF3N6O2/c1-10(19(21,22)23)25-17(30)13-2-3-14-16(26-13)29(12-5-7-28(14)9-12)18(31)27-15-8-11(20)4-6-24-15/h2-4,6,8,10,12-13,26H,5,7,9H2,1H3,(H,25,30)(H,24,27,31)/t10-,12-,13?/m0/s1
InChIKeySYYSMBMKZLFPIF-QDYONFDCSA-N
MW501.31 g/mol
LogP2.53
Rot. Bonds3

About (9S)-8-N-(4-bromo-2-pyridinyl)-5-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide

(9S)-8-N-(4-bromo-2-pyridinyl)-5-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide (PubChem CID 121352469) has the molecular formula C19H20BrF3N6O2 and a molecular weight of 501.31 g/mol. Its IUPAC name is (9S)-8-N-(4-bromo-2-pyridinyl)-5-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide.

Molecular Properties

Compound Name(9S)-8-N-(4-bromo-2-pyridinyl)-5-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide
PubChem CID121352469
Molecular FormulaC19H20BrF3N6O2
Molecular Weight501.31 g/mol
Exact Mass500.08
IUPAC Name(9S)-8-N-(4-bromo-2-pyridinyl)-5-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide
SMILESC[C@H](NC(=O)C1C=CC2=C(N1)N(C(=O)Nc1cc(Br)ccn1)[C@H]1CCN2C1)C(F)(F)F
InChIInChI=1S/C19H20BrF3N6O2/c1-10(19(21,22)23)25-17(30)13-2-3-14-16(26-13)29(12-5-7-28(14)9-12)18(31)27-15-8-11(20)4-6-24-15/h2-4,6,8,10,12-13,26H,5,7,9H2,1H3,(H,25,30)(H,24,27,31)/t10-,12-,13?/m0/s1
InChIKeySYYSMBMKZLFPIF-QDYONFDCSA-N
XLogP2.53
TPSA89.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.31
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (9S)-8-N-(4-bromo-2-pyridinyl)-5-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-8-N-(4-bromo-2-pyridinyl)-5-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide?
The IUPAC name of (9S)-8-N-(4-bromo-2-pyridinyl)-5-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide (CID 121352469) is (9S)-8-N-(4-bromo-2-pyridinyl)-5-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide.
What is the SMILES notation for (9S)-8-N-(4-bromo-2-pyridinyl)-5-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide?
The canonical SMILES for (9S)-8-N-(4-bromo-2-pyridinyl)-5-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide is C[C@H](NC(=O)C1C=CC2=C(N1)N(C(=O)Nc1cc(Br)ccn1)[C@H]1CCN2C1)C(F)(F)F.
What is the InChIKey of (9S)-8-N-(4-bromo-2-pyridinyl)-5-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide?
The InChIKey is SYYSMBMKZLFPIF-QDYONFDCSA-N. The full InChI is InChI=1S/C19H20BrF3N6O2/c1-10(19(21,22)23)25-17(30)13-2-3-14-16(26-13)29(12-5-7-28(14)9-12)18(31)27-15-8-11(20)4-6-24-15/h2-4,6,8,10,12-13,26H,5,7,9H2,1H3,(H,25,30)(H,24,27,31)/t10-,12-,13?/m0/s1.
What are the key properties of (9S)-8-N-(4-bromo-2-pyridinyl)-5-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide?
(9S)-8-N-(4-bromo-2-pyridinyl)-5-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide has a molecular weight of 501.31 g/mol, XLogP of 2.53, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-8-N-(4-bromo-2-pyridinyl)-5-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide is sourced from PubChem (CID 121352469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).