5-(2-methyl-4-pyridinyl)-N-[4-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C23H21N9O — CID 121350718

IUPAC5-(2-methyl-4-pyridinyl)-N-[4-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1cc(-c2ccc3c(n2)N(C(=O)Nc2cc(-c4ncn[nH]4)ccn2)C2CCN3C2)ccn1
InChIInChI=1S/C23H21N9O/c1-14-10-15(4-7-24-14)18-2-3-19-22(28-18)32(17-6-9-31(19)12-17)23(33)29-20-11-16(5-8-25-20)21-26-13-27-30-21/h2-5,7-8,10-11,13,17H,6,9,12H2,1H3,(H,25,29,33)(H,26,27,30)
InChIKeyITTNFCNQQFDFKH-UHFFFAOYSA-N
MW439.48 g/mol
LogP3.26
Rot. Bonds3

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

5-(2-methyl-4-pyridinyl)-N-[4-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 121350718) has the molecular formula C23H21N9O and a molecular weight of 439.48 g/mol. Its IUPAC name is 5-(2-methyl-4-pyridinyl)-N-[4-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name5-(2-methyl-4-pyridinyl)-N-[4-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID121350718
Molecular FormulaC23H21N9O
Molecular Weight439.48 g/mol
Exact Mass439.19
IUPAC Name5-(2-methyl-4-pyridinyl)-N-[4-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1cc(-c2ccc3c(n2)N(C(=O)Nc2cc(-c4ncn[nH]4)ccn2)C2CCN3C2)ccn1
InChIInChI=1S/C23H21N9O/c1-14-10-15(4-7-24-14)18-2-3-19-22(28-18)32(17-6-9-31(19)12-17)23(33)29-20-11-16(5-8-25-20)21-26-13-27-30-21/h2-5,7-8,10-11,13,17H,6,9,12H2,1H3,(H,25,29,33)(H,26,27,30)
InChIKeyITTNFCNQQFDFKH-UHFFFAOYSA-N
XLogP3.26
TPSA115.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[4-(1-methylpyrazol-3-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 121359655
(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-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118107156
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
(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-[4-[(E)-5,5-dimethylhex-2-en-3-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 145083449
(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
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
(9R)-5-[2-(methylamino)-4-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 163685224
N-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-4-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 121350440
(9S)-5-(3,4-dichlorophenyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969193

Frequently Asked Questions

What is the IUPAC name of 5-(2-methyl-4-pyridinyl)-N-[4-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of 5-(2-methyl-4-pyridinyl)-N-[4-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 121350718) is 5-(2-methyl-4-pyridinyl)-N-[4-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for 5-(2-methyl-4-pyridinyl)-N-[4-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for 5-(2-methyl-4-pyridinyl)-N-[4-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is Cc1cc(-c2ccc3c(n2)N(C(=O)Nc2cc(-c4ncn[nH]4)ccn2)C2CCN3C2)ccn1.
What is the InChIKey of 5-(2-methyl-4-pyridinyl)-N-[4-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is ITTNFCNQQFDFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N9O/c1-14-10-15(4-7-24-14)18-2-3-19-22(28-18)32(17-6-9-31(19)12-17)23(33)29-20-11-16(5-8-25-20)21-26-13-27-30-21/h2-5,7-8,10-11,13,17H,6,9,12H2,1H3,(H,25,29,33)(H,26,27,30).
What are the key properties of 5-(2-methyl-4-pyridinyl)-N-[4-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
5-(2-methyl-4-pyridinyl)-N-[4-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 439.48 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyl-4-pyridinyl)-N-[4-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 121350718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).