N-(3-cyclohexylprop-1-en-2-yl)-5-[(E,4E)-4-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridin-3-amine

C40H46FN7 — CID 145254360

IUPACN-(3-cyclohexylprop-1-en-2-yl)-5-[(E,4E)-4-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridin-3-amine
SMILESC=C(CC1CCCCC1)Nc1cncc(/C(C)=C/C=c2/[nH]nc(-c3cc4c(-c5cc(F)cc(CCCN(C)C)c5)cncc4[nH]3)c2=C)c1
InChIInChI=1S/C40H46FN7/c1-26(32-20-34(23-42-22-32)44-27(2)16-29-10-7-6-8-11-29)13-14-37-28(3)40(47-46-37)38-21-35-36(24-43-25-39(35)45-38)31-17-30(18-33(41)19-31)12-9-15-48(4)5/h13-14,17-25,29,44-46H,2-3,6-12,15-16H2,1,4-5H3/b26-13+,37-14+
InChIKeyPKYYKKCIIHDGOW-QEDGAEEESA-N
MW643.86 g/mol
LogP7.84
Rot. Bonds12

About N-(3-cyclohexylprop-1-en-2-yl)-5-[(E,4E)-4-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridin-3-amine

N-(3-cyclohexylprop-1-en-2-yl)-5-[(E,4E)-4-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridin-3-amine (PubChem CID 145254360) has the molecular formula C40H46FN7 and a molecular weight of 643.86 g/mol. Its IUPAC name is N-(3-cyclohexylprop-1-en-2-yl)-5-[(E,4E)-4-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridin-3-amine.

Molecular Properties

Compound NameN-(3-cyclohexylprop-1-en-2-yl)-5-[(E,4E)-4-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridin-3-amine
PubChem CID145254360
Molecular FormulaC40H46FN7
Molecular Weight643.86 g/mol
Exact Mass643.38
IUPAC NameN-(3-cyclohexylprop-1-en-2-yl)-5-[(E,4E)-4-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridin-3-amine
SMILESC=C(CC1CCCCC1)Nc1cncc(/C(C)=C/C=c2/[nH]nc(-c3cc4c(-c5cc(F)cc(CCCN(C)C)c5)cncc4[nH]3)c2=C)c1
InChIInChI=1S/C40H46FN7/c1-26(32-20-34(23-42-22-32)44-27(2)16-29-10-7-6-8-11-29)13-14-37-28(3)40(47-46-37)38-21-35-36(24-43-25-39(35)45-38)31-17-30(18-33(41)19-31)12-9-15-48(4)5/h13-14,17-25,29,44-46H,2-3,6-12,15-16H2,1,4-5H3/b26-13+,37-14+
InChIKeyPKYYKKCIIHDGOW-QEDGAEEESA-N
XLogP7.84
TPSA85.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.86
LogP ≤ 57.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-(3-cyclohexylprop-1-en-2-yl)-5-[(E,4E)-4-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridin-3-amine with MolForge

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Related Compounds

N-(4,4-dimethylpent-1-en-2-yl)-5-[(E,4E)-4-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridin-3-amine
CID 145254284
2-N-[5-[(E,4E)-4-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine
CID 145254386
5-[(E,4E)-4-[4-methylidene-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine
CID 145254456
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
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
1-N,1-N-dimethyl-2-N-[5-[(E,4E)-4-[4-methylidene-3-(4-pyridin-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]prop-2-ene-1,2-diamine
CID 145250924
N-(1-cyclohexylethenyl)-5-[(E,4E)-4-[2-[3-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]propyl-methylamino]-5-[7-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-4-methylidenepyrazol-3-ylidene]but-2-en-2-yl]pyridin-3-amine;ethane
CID 145248875
N-(3-cyclohexylprop-1-en-2-yl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine
CID 145253686
1-[6-[(E,1E)-1-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-methylidene-1H-pyrazol-4-ylidene]but-2-en-2-yl]pyrazin-2-yl]azetidin-3-amine
CID 145247357
5-[(E,4E)-4-[3-[1-[3-[3-fluoro-5-(methylaminomethyl)phenyl]-2-methylanilino]ethenyl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine
CID 126558979
N-(1-cyclopropylethenyl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine
CID 145252863
4-(3-fluorophenyl)-2-[(5E)-4-methylidene-5-[(E)-3-(1,2,3,6-tetrahydropyridin-4-yl)but-2-enylidene]-1H-pyrazol-3-yl]-1H-pyrrolo[2,3-c]pyridine
CID 145254468

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclohexylprop-1-en-2-yl)-5-[(E,4E)-4-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridin-3-amine?
The IUPAC name of N-(3-cyclohexylprop-1-en-2-yl)-5-[(E,4E)-4-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridin-3-amine (CID 145254360) is N-(3-cyclohexylprop-1-en-2-yl)-5-[(E,4E)-4-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridin-3-amine.
What is the SMILES notation for N-(3-cyclohexylprop-1-en-2-yl)-5-[(E,4E)-4-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridin-3-amine?
The canonical SMILES for N-(3-cyclohexylprop-1-en-2-yl)-5-[(E,4E)-4-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridin-3-amine is C=C(CC1CCCCC1)Nc1cncc(/C(C)=C/C=c2/[nH]nc(-c3cc4c(-c5cc(F)cc(CCCN(C)C)c5)cncc4[nH]3)c2=C)c1.
What is the InChIKey of N-(3-cyclohexylprop-1-en-2-yl)-5-[(E,4E)-4-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridin-3-amine?
The InChIKey is PKYYKKCIIHDGOW-QEDGAEEESA-N. The full InChI is InChI=1S/C40H46FN7/c1-26(32-20-34(23-42-22-32)44-27(2)16-29-10-7-6-8-11-29)13-14-37-28(3)40(47-46-37)38-21-35-36(24-43-25-39(35)45-38)31-17-30(18-33(41)19-31)12-9-15-48(4)5/h13-14,17-25,29,44-46H,2-3,6-12,15-16H2,1,4-5H3/b26-13+,37-14+.
What are the key properties of N-(3-cyclohexylprop-1-en-2-yl)-5-[(E,4E)-4-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridin-3-amine?
N-(3-cyclohexylprop-1-en-2-yl)-5-[(E,4E)-4-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridin-3-amine has a molecular weight of 643.86 g/mol, XLogP of 7.84, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclohexylprop-1-en-2-yl)-5-[(E,4E)-4-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridin-3-amine is sourced from PubChem (CID 145254360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).