[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-pyridinyl]methanone

C22H24N8O — CID 66599551

IUPAC[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-pyridinyl]methanone
SMILESCc1n[nH]c(C)c1-c1cc(C(=O)c2nc3nc(N4CCCNCC4)ccc3[nH]2)ccn1
InChIInChI=1S/C22H24N8O/c1-13-19(14(2)29-28-13)17-12-15(6-8-24-17)20(31)22-25-16-4-5-18(26-21(16)27-22)30-10-3-7-23-9-11-30/h4-6,8,12,23H,3,7,9-11H2,1-2H3,(H,28,29)(H,25,26,27)
InChIKeyNUQHOJXVFHOPQP-UHFFFAOYSA-N
MW416.49 g/mol
LogP2.39
Rot. Bonds4

About [5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-pyridinyl]methanone

[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-pyridinyl]methanone (PubChem CID 66599551) has the molecular formula C22H24N8O and a molecular weight of 416.49 g/mol. Its IUPAC name is [5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-pyridinyl]methanone.

Molecular Properties

Compound Name[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-pyridinyl]methanone
PubChem CID66599551
Molecular FormulaC22H24N8O
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC Name[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-pyridinyl]methanone
SMILESCc1n[nH]c(C)c1-c1cc(C(=O)c2nc3nc(N4CCCNCC4)ccc3[nH]2)ccn1
InChIInChI=1S/C22H24N8O/c1-13-19(14(2)29-28-13)17-12-15(6-8-24-17)20(31)22-25-16-4-5-18(26-21(16)27-22)30-10-3-7-23-9-11-30/h4-6,8,12,23H,3,7,9-11H2,1-2H3,(H,28,29)(H,25,26,27)
InChIKeyNUQHOJXVFHOPQP-UHFFFAOYSA-N
XLogP2.39
TPSA115.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-pyridinyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-pyridinyl]methanone?
The IUPAC name of [5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-pyridinyl]methanone (CID 66599551) is [5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-pyridinyl]methanone.
What is the SMILES notation for [5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-pyridinyl]methanone?
The canonical SMILES for [5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-pyridinyl]methanone is Cc1n[nH]c(C)c1-c1cc(C(=O)c2nc3nc(N4CCCNCC4)ccc3[nH]2)ccn1.
What is the InChIKey of [5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-pyridinyl]methanone?
The InChIKey is NUQHOJXVFHOPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O/c1-13-19(14(2)29-28-13)17-12-15(6-8-24-17)20(31)22-25-16-4-5-18(26-21(16)27-22)30-10-3-7-23-9-11-30/h4-6,8,12,23H,3,7,9-11H2,1-2H3,(H,28,29)(H,25,26,27).
What are the key properties of [5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-pyridinyl]methanone?
[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-pyridinyl]methanone has a molecular weight of 416.49 g/mol, XLogP of 2.39, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-pyridinyl]methanone is sourced from PubChem (CID 66599551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).