N-[[5-[(E,4E)-4-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]methyl]-1-phenylmethanamine

C33H28FN7 — CID 145253420

IUPACN-[[5-[(E,4E)-4-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
SMILESC=c1c(-c2nc3nccc(-c4cccc(F)c4)c3[nH]2)n[nH]/c1=C/C=C(\C)c1cncc(CNCc2ccccc2)c1
InChIInChI=1S/C33H28FN7/c1-21(26-15-24(19-36-20-26)18-35-17-23-7-4-3-5-8-23)11-12-29-22(2)30(41-40-29)33-38-31-28(13-14-37-32(31)39-33)25-9-6-10-27(34)16-25/h3-16,19-20,35,40H,2,17-18H2,1H3,(H,37,38,39)/b21-11+,29-12+
InChIKeyXDVVZBUNKIXYHH-LHBKYUCVSA-N
MW541.63 g/mol
LogP5.13
Rot. Bonds8

About N-[[5-[(E,4E)-4-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]methyl]-1-phenylmethanamine

N-[[5-[(E,4E)-4-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]methyl]-1-phenylmethanamine (PubChem CID 145253420) has the molecular formula C33H28FN7 and a molecular weight of 541.63 g/mol. Its IUPAC name is N-[[5-[(E,4E)-4-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]methyl]-1-phenylmethanamine.

Molecular Properties

Compound NameN-[[5-[(E,4E)-4-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
PubChem CID145253420
Molecular FormulaC33H28FN7
Molecular Weight541.63 g/mol
Exact Mass541.24
IUPAC NameN-[[5-[(E,4E)-4-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
SMILESC=c1c(-c2nc3nccc(-c4cccc(F)c4)c3[nH]2)n[nH]/c1=C/C=C(\C)c1cncc(CNCc2ccccc2)c1
InChIInChI=1S/C33H28FN7/c1-21(26-15-24(19-36-20-26)18-35-17-23-7-4-3-5-8-23)11-12-29-22(2)30(41-40-29)33-38-31-28(13-14-37-32(31)39-33)25-9-6-10-27(34)16-25/h3-16,19-20,35,40H,2,17-18H2,1H3,(H,37,38,39)/b21-11+,29-12+
InChIKeyXDVVZBUNKIXYHH-LHBKYUCVSA-N
XLogP5.13
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.63
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[[5-[(E,4E)-4-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]methyl]-1-phenylmethanamine with MolForge

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Related Compounds

5-[(E,4E)-4-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine
CID 145253316
N-[[5-[C-[(E)-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-methylidene-1H-pyrazol-4-ylidene]methyl]-N-methylcarbonimidoyl]-3-pyridinyl]methyl]ethanamine
CID 137174495
3-[3-[2-[(5E)-5-[(E)-3-[5-(cyclohexylmethyl)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine
CID 145252896
N-[[5-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
CID 137042516
N-[[5-[(E,4E)-4-[(4Z)-4-ethylidene-3-(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
CID 145244782
1-cyclopentyl-N-[[5-[(E,4E)-4-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]methyl]methanamine
CID 145251787
4-(3-fluorophenyl)-2-[(5E)-4-methylidene-5-[(E)-3-pyrazin-2-ylbut-2-enylidene]-1H-pyrazol-3-yl]-1H-benzimidazole
CID 145249634
7-(3-fluorophenyl)-2-[5-[5-(2-phenylethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridine
CID 145035876
3-[(E,4E)-4-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-5-(2-phenylethyl)pyridine
CID 145252909
N-[[5-[6-fluoro-3-[7-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
CID 137134732
N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-6-fluoro-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide
CID 137135764
ethane;3-[(E,4E)-4-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-5-(2-phenylethyl)pyridine
CID 145252908

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(E,4E)-4-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?
The IUPAC name of N-[[5-[(E,4E)-4-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]methyl]-1-phenylmethanamine (CID 145253420) is N-[[5-[(E,4E)-4-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]methyl]-1-phenylmethanamine.
What is the SMILES notation for N-[[5-[(E,4E)-4-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?
The canonical SMILES for N-[[5-[(E,4E)-4-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]methyl]-1-phenylmethanamine is C=c1c(-c2nc3nccc(-c4cccc(F)c4)c3[nH]2)n[nH]/c1=C/C=C(\C)c1cncc(CNCc2ccccc2)c1.
What is the InChIKey of N-[[5-[(E,4E)-4-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?
The InChIKey is XDVVZBUNKIXYHH-LHBKYUCVSA-N. The full InChI is InChI=1S/C33H28FN7/c1-21(26-15-24(19-36-20-26)18-35-17-23-7-4-3-5-8-23)11-12-29-22(2)30(41-40-29)33-38-31-28(13-14-37-32(31)39-33)25-9-6-10-27(34)16-25/h3-16,19-20,35,40H,2,17-18H2,1H3,(H,37,38,39)/b21-11+,29-12+.
What are the key properties of N-[[5-[(E,4E)-4-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?
N-[[5-[(E,4E)-4-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]methyl]-1-phenylmethanamine has a molecular weight of 541.63 g/mol, XLogP of 5.13, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(E,4E)-4-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]methyl]-1-phenylmethanamine is sourced from PubChem (CID 145253420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).