1-[3-fluoro-5-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-pyridinyl]-N'-[[3-fluoro-5-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-pyridinyl]methyl]methanediamine

C32H26F2N14 — CID 121250039

IUPAC1-[3-fluoro-5-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-pyridinyl]-N'-[[3-fluoro-5-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-pyridinyl]methyl]methanediamine
SMILESCn1cc(-c2nc3nccc(-c4cnc(CNC(N)c5ncc(-c6ccnc7nc(-c8cnn(C)c8)[nH]c67)cc5F)c(F)c4)c3[nH]2)cn1
InChIInChI=1S/C32H26F2N14/c1-47-14-18(11-41-47)29-43-25-20(3-5-36-31(25)45-29)16-7-22(33)24(38-9-16)13-40-28(35)27-23(34)8-17(10-39-27)21-4-6-37-32-26(21)44-30(46-32)19-12-42-48(2)15-19/h3-12,14-15,28,40H,13,35H2,1-2H3,(H,36,43,45)(H,37,44,46)
InChIKeyVKPHTVUKQHVTGK-UHFFFAOYSA-N
MW644.65 g/mol
LogP4.18
Rot. Bonds8

About 1-[3-fluoro-5-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-pyridinyl]-N'-[[3-fluoro-5-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-pyridinyl]methyl]methanediamine

1-[3-fluoro-5-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-pyridinyl]-N'-[[3-fluoro-5-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-pyridinyl]methyl]methanediamine (PubChem CID 121250039) has the molecular formula C32H26F2N14 and a molecular weight of 644.65 g/mol. Its IUPAC name is 1-[3-fluoro-5-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-pyridinyl]-N'-[[3-fluoro-5-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-pyridinyl]methyl]methanediamine.

Molecular Properties

Compound Name1-[3-fluoro-5-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-pyridinyl]-N'-[[3-fluoro-5-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-pyridinyl]methyl]methanediamine
PubChem CID121250039
Molecular FormulaC32H26F2N14
Molecular Weight644.65 g/mol
Exact Mass644.24
IUPAC Name1-[3-fluoro-5-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-pyridinyl]-N'-[[3-fluoro-5-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-pyridinyl]methyl]methanediamine
SMILESCn1cc(-c2nc3nccc(-c4cnc(CNC(N)c5ncc(-c6ccnc7nc(-c8cnn(C)c8)[nH]c67)cc5F)c(F)c4)c3[nH]2)cn1
InChIInChI=1S/C32H26F2N14/c1-47-14-18(11-41-47)29-43-25-20(3-5-36-31(25)45-29)16-7-22(33)24(38-9-16)13-40-28(35)27-23(34)8-17(10-39-27)21-4-6-37-32-26(21)44-30(46-32)19-12-42-48(2)15-19/h3-12,14-15,28,40H,13,35H2,1-2H3,(H,36,43,45)(H,37,44,46)
InChIKeyVKPHTVUKQHVTGK-UHFFFAOYSA-N
XLogP4.18
TPSA182.61 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.65
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-5-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-pyridinyl]-N'-[[3-fluoro-5-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-pyridinyl]methyl]methanediamine?
The IUPAC name of 1-[3-fluoro-5-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-pyridinyl]-N'-[[3-fluoro-5-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-pyridinyl]methyl]methanediamine (CID 121250039) is 1-[3-fluoro-5-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-pyridinyl]-N'-[[3-fluoro-5-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-pyridinyl]methyl]methanediamine.
What is the SMILES notation for 1-[3-fluoro-5-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-pyridinyl]-N'-[[3-fluoro-5-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-pyridinyl]methyl]methanediamine?
The canonical SMILES for 1-[3-fluoro-5-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-pyridinyl]-N'-[[3-fluoro-5-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-pyridinyl]methyl]methanediamine is Cn1cc(-c2nc3nccc(-c4cnc(CNC(N)c5ncc(-c6ccnc7nc(-c8cnn(C)c8)[nH]c67)cc5F)c(F)c4)c3[nH]2)cn1.
What is the InChIKey of 1-[3-fluoro-5-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-pyridinyl]-N'-[[3-fluoro-5-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-pyridinyl]methyl]methanediamine?
The InChIKey is VKPHTVUKQHVTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F2N14/c1-47-14-18(11-41-47)29-43-25-20(3-5-36-31(25)45-29)16-7-22(33)24(38-9-16)13-40-28(35)27-23(34)8-17(10-39-27)21-4-6-37-32-26(21)44-30(46-32)19-12-42-48(2)15-19/h3-12,14-15,28,40H,13,35H2,1-2H3,(H,36,43,45)(H,37,44,46).
What are the key properties of 1-[3-fluoro-5-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-pyridinyl]-N'-[[3-fluoro-5-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-pyridinyl]methyl]methanediamine?
1-[3-fluoro-5-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-pyridinyl]-N'-[[3-fluoro-5-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-pyridinyl]methyl]methanediamine has a molecular weight of 644.65 g/mol, XLogP of 4.18, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-5-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-pyridinyl]-N'-[[3-fluoro-5-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-pyridinyl]methyl]methanediamine is sourced from PubChem (CID 121250039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).