N-[[5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-7-fluoro-2H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine

C23H23FN6 — CID 145036373

IUPACN-[[5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-7-fluoro-2H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine
SMILESC=C/C=C\c1nc(-c2[nH]nc3c(F)cc(-c4cncc(CNCC)c4)cc23)[nH]c1C
InChIInChI=1S/C23H23FN6/c1-4-6-7-20-14(3)27-23(28-20)22-18-9-16(10-19(24)21(18)29-30-22)17-8-15(11-25-5-2)12-26-13-17/h4,6-10,12-13,25H,1,5,11H2,2-3H3,(H,27,28)(H,29,30)/b7-6-
InChIKeyPDUWRWQDWJJLTM-SREVYHEPSA-N
MW402.48 g/mol
LogP4.77
Rot. Bonds7

About N-[[5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-7-fluoro-2H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine

N-[[5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-7-fluoro-2H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine (PubChem CID 145036373) has the molecular formula C23H23FN6 and a molecular weight of 402.48 g/mol. Its IUPAC name is N-[[5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-7-fluoro-2H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-7-fluoro-2H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine
PubChem CID145036373
Molecular FormulaC23H23FN6
Molecular Weight402.48 g/mol
Exact Mass402.20
IUPAC NameN-[[5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-7-fluoro-2H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine
SMILESC=C/C=C\c1nc(-c2[nH]nc3c(F)cc(-c4cncc(CNCC)c4)cc23)[nH]c1C
InChIInChI=1S/C23H23FN6/c1-4-6-7-20-14(3)27-23(28-20)22-18-9-16(10-19(24)21(18)29-30-22)17-8-15(11-25-5-2)12-26-13-17/h4,6-10,12-13,25H,1,5,11H2,2-3H3,(H,27,28)(H,29,30)/b7-6-
InChIKeyPDUWRWQDWJJLTM-SREVYHEPSA-N
XLogP4.77
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[[5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-7-fluoro-2H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine with MolForge

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Launch Full Analysis

Related Compounds

N-[[5-[7-fluoro-3-(7-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine
CID 137134327
N-[[5-[7-fluoro-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine
CID 136935675
N-[[5-[7-fluoro-3-(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine
CID 137134536
3-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-5-ethyl-N,N-dimethylaniline
CID 137098256
N-[[5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-cyclopentylmethanamine
CID 145035490
N-[[5-[3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
CID 136507053
3-[5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylpropan-1-amine;ethane
CID 145036570
N-[[5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
CID 145250427
1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone
CID 137134635
N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
CID 136946308
N-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 136945067
N-[[5-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine
CID 145253733

Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-7-fluoro-2H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine?
The IUPAC name of N-[[5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-7-fluoro-2H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine (CID 145036373) is N-[[5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-7-fluoro-2H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine.
What is the SMILES notation for N-[[5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-7-fluoro-2H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine?
The canonical SMILES for N-[[5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-7-fluoro-2H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine is C=C/C=C\c1nc(-c2[nH]nc3c(F)cc(-c4cncc(CNCC)c4)cc23)[nH]c1C.
What is the InChIKey of N-[[5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-7-fluoro-2H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine?
The InChIKey is PDUWRWQDWJJLTM-SREVYHEPSA-N. The full InChI is InChI=1S/C23H23FN6/c1-4-6-7-20-14(3)27-23(28-20)22-18-9-16(10-19(24)21(18)29-30-22)17-8-15(11-25-5-2)12-26-13-17/h4,6-10,12-13,25H,1,5,11H2,2-3H3,(H,27,28)(H,29,30)/b7-6-.
What are the key properties of N-[[5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-7-fluoro-2H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine?
N-[[5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-7-fluoro-2H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine has a molecular weight of 402.48 g/mol, XLogP of 4.77, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-7-fluoro-2H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 145036373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).