(6S)-13-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2,8,11-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxamide

C18H16BrClN8O — CID 169122187

IUPAC(6S)-13-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2,8,11-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxamide
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)N1C[C@@H]2CCCN2c2c(Br)cncc21
InChIInChI=1S/C18H16BrClN8O/c19-13-8-21-9-15-16(13)26-5-1-2-12(26)10-27(15)18(29)25-11-6-14(20)17(22-7-11)28-23-3-4-24-28/h3-4,6-9,12H,1-2,5,10H2,(H,25,29)/t12-/m0/s1
InChIKeyPRBWSHUPJKJVRB-LBPRGKRZSA-N
MW475.74 g/mol
LogP3.49
Rot. Bonds2

About (6S)-13-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2,8,11-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxamide

(6S)-13-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2,8,11-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxamide (PubChem CID 169122187) has the molecular formula C18H16BrClN8O and a molecular weight of 475.74 g/mol. Its IUPAC name is (6S)-13-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2,8,11-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxamide.

Molecular Properties

Compound Name(6S)-13-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2,8,11-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxamide
PubChem CID169122187
Molecular FormulaC18H16BrClN8O
Molecular Weight475.74 g/mol
Exact Mass474.03
IUPAC Name(6S)-13-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2,8,11-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxamide
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)N1C[C@@H]2CCCN2c2c(Br)cncc21
InChIInChI=1S/C18H16BrClN8O/c19-13-8-21-9-15-16(13)26-5-1-2-12(26)10-27(15)18(29)25-11-6-14(20)17(22-7-11)28-23-3-4-24-28/h3-4,6-9,12H,1-2,5,10H2,(H,25,29)/t12-/m0/s1
InChIKeyPRBWSHUPJKJVRB-LBPRGKRZSA-N
XLogP3.49
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.74
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6S)-13-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2,8,11-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-13-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2,8,11-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxamide?
The IUPAC name of (6S)-13-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2,8,11-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxamide (CID 169122187) is (6S)-13-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2,8,11-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxamide.
What is the SMILES notation for (6S)-13-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2,8,11-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxamide?
The canonical SMILES for (6S)-13-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2,8,11-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxamide is O=C(Nc1cnc(-n2nccn2)c(Cl)c1)N1C[C@@H]2CCCN2c2c(Br)cncc21.
What is the InChIKey of (6S)-13-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2,8,11-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxamide?
The InChIKey is PRBWSHUPJKJVRB-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16BrClN8O/c19-13-8-21-9-15-16(13)26-5-1-2-12(26)10-27(15)18(29)25-11-6-14(20)17(22-7-11)28-23-3-4-24-28/h3-4,6-9,12H,1-2,5,10H2,(H,25,29)/t12-/m0/s1.
What are the key properties of (6S)-13-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2,8,11-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxamide?
(6S)-13-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2,8,11-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxamide has a molecular weight of 475.74 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-13-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2,8,11-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxamide is sourced from PubChem (CID 169122187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).