(9S)-4-bromo-5-(2-methyl-4-pyridinyl)-N-pyridin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

C21H19BrN6O — CID 121350466

IUPAC(9S)-4-bromo-5-(2-methyl-4-pyridinyl)-N-pyridin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESCc1cc(-c2nc3c(cc2Br)N2CC[C@@H](C2)N3C(=O)Nc2cccnc2)ccn1
InChIInChI=1S/C21H19BrN6O/c1-13-9-14(4-7-24-13)19-17(22)10-18-20(26-19)28(16-5-8-27(18)12-16)21(29)25-15-3-2-6-23-11-15/h2-4,6-7,9-11,16H,5,8,12H2,1H3,(H,25,29)/t16-/m0/s1
InChIKeyVUSBFYHEDKSMCD-INIZCTEOSA-N
MW451.33 g/mol
LogP4.24
Rot. Bonds2

About (9S)-4-bromo-5-(2-methyl-4-pyridinyl)-N-pyridin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

(9S)-4-bromo-5-(2-methyl-4-pyridinyl)-N-pyridin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (PubChem CID 121350466) has the molecular formula C21H19BrN6O and a molecular weight of 451.33 g/mol. Its IUPAC name is (9S)-4-bromo-5-(2-methyl-4-pyridinyl)-N-pyridin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-4-bromo-5-(2-methyl-4-pyridinyl)-N-pyridin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
PubChem CID121350466
Molecular FormulaC21H19BrN6O
Molecular Weight451.33 g/mol
Exact Mass450.08
IUPAC Name(9S)-4-bromo-5-(2-methyl-4-pyridinyl)-N-pyridin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESCc1cc(-c2nc3c(cc2Br)N2CC[C@@H](C2)N3C(=O)Nc2cccnc2)ccn1
InChIInChI=1S/C21H19BrN6O/c1-13-9-14(4-7-24-13)19-17(22)10-18-20(26-19)28(16-5-8-27(18)12-16)21(29)25-15-3-2-6-23-11-15/h2-4,6-7,9-11,16H,5,8,12H2,1H3,(H,25,29)/t16-/m0/s1
InChIKeyVUSBFYHEDKSMCD-INIZCTEOSA-N
XLogP4.24
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.33
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (9S)-4-bromo-5-(2-methyl-4-pyridinyl)-N-pyridin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide with MolForge

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Related Compounds

N-(5-bromo-3-pyridinyl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 148989448
4-fluoro-8-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;N-pyridin-3-ylformamide
CID 145083452
(9S)-5-(2-methyl-4-pyridinyl)-N-(pyridin-3-ylmethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118107002
(9S)-5-(2-methyl-4-pyridinyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969310
N-pyridin-3-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 140675904
(9S)-4-chloro-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
CID 121350634
4-chloro-N-[2-(2,3-dihydroxypropoxy)-4-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
CID 145083668
(9S)-5-(2-methyl-4-pyridinyl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969301
(9S)-N-[4-(3-methylimidazol-4-yl)-2-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 121359593
(9S)-5-(2-methyl-4-pyridinyl)-N-(6-propan-2-ylpyrazin-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118106992
(9R)-5-(2-methyl-4-pyridinyl)-N-[4-(1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 121350460
N-(1-methylpyrazol-3-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 140675798

Frequently Asked Questions

What is the IUPAC name of (9S)-4-bromo-5-(2-methyl-4-pyridinyl)-N-pyridin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The IUPAC name of (9S)-4-bromo-5-(2-methyl-4-pyridinyl)-N-pyridin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (CID 121350466) is (9S)-4-bromo-5-(2-methyl-4-pyridinyl)-N-pyridin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.
What is the SMILES notation for (9S)-4-bromo-5-(2-methyl-4-pyridinyl)-N-pyridin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The canonical SMILES for (9S)-4-bromo-5-(2-methyl-4-pyridinyl)-N-pyridin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is Cc1cc(-c2nc3c(cc2Br)N2CC[C@@H](C2)N3C(=O)Nc2cccnc2)ccn1.
What is the InChIKey of (9S)-4-bromo-5-(2-methyl-4-pyridinyl)-N-pyridin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The InChIKey is VUSBFYHEDKSMCD-INIZCTEOSA-N. The full InChI is InChI=1S/C21H19BrN6O/c1-13-9-14(4-7-24-13)19-17(22)10-18-20(26-19)28(16-5-8-27(18)12-16)21(29)25-15-3-2-6-23-11-15/h2-4,6-7,9-11,16H,5,8,12H2,1H3,(H,25,29)/t16-/m0/s1.
What are the key properties of (9S)-4-bromo-5-(2-methyl-4-pyridinyl)-N-pyridin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
(9S)-4-bromo-5-(2-methyl-4-pyridinyl)-N-pyridin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide has a molecular weight of 451.33 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-4-bromo-5-(2-methyl-4-pyridinyl)-N-pyridin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 121350466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).