N-[5-[(E,3E)-1-amino-3-[(5Z)-5-ethylidene-3-[8-(3-fluoro-5-methoxyphenyl)-5-methyl-3,4-dihydrocyclohepta[d]imidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]-2-cyclohexylacetamide

C37H40FN7O2 — CID 145038214

IUPACN-[5-[(E,3E)-1-amino-3-[(5Z)-5-ethylidene-3-[8-(3-fluoro-5-methoxyphenyl)-5-methyl-3,4-dihydrocyclohepta[d]imidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]-2-cyclohexylacetamide
SMILESC/C=c1\[nH]nc(-c2nc3c([nH]2)CC(C)=CC=C3c2cc(F)cc(OC)c2)\c1=C\C(=C/N)c1cncc(NC(=O)CC2CCCCC2)c1
InChIInChI=1S/C37H40FN7O2/c1-4-32-31(17-25(19-39)26-15-28(21-40-20-26)41-34(46)13-23-8-6-5-7-9-23)36(45-44-32)37-42-33-12-22(2)10-11-30(35(33)43-37)24-14-27(38)18-29(16-24)47-3/h4,10-11,14-21,23,44H,5-9,12-13,39H2,1-3H3,(H,41,46)(H,42,43)/b25-19+,31-17+,32-4-
InChIKeyRRTDJMKRBBIBGG-UXHQHBFESA-N
MW633.77 g/mol
LogP5.77
Rot. Bonds8

About N-[5-[(E,3E)-1-amino-3-[(5Z)-5-ethylidene-3-[8-(3-fluoro-5-methoxyphenyl)-5-methyl-3,4-dihydrocyclohepta[d]imidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]-2-cyclohexylacetamide

N-[5-[(E,3E)-1-amino-3-[(5Z)-5-ethylidene-3-[8-(3-fluoro-5-methoxyphenyl)-5-methyl-3,4-dihydrocyclohepta[d]imidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]-2-cyclohexylacetamide (PubChem CID 145038214) has the molecular formula C37H40FN7O2 and a molecular weight of 633.77 g/mol. Its IUPAC name is N-[5-[(E,3E)-1-amino-3-[(5Z)-5-ethylidene-3-[8-(3-fluoro-5-methoxyphenyl)-5-methyl-3,4-dihydrocyclohepta[d]imidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]-2-cyclohexylacetamide.

Molecular Properties

Compound NameN-[5-[(E,3E)-1-amino-3-[(5Z)-5-ethylidene-3-[8-(3-fluoro-5-methoxyphenyl)-5-methyl-3,4-dihydrocyclohepta[d]imidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]-2-cyclohexylacetamide
PubChem CID145038214
Molecular FormulaC37H40FN7O2
Molecular Weight633.77 g/mol
Exact Mass633.32
IUPAC NameN-[5-[(E,3E)-1-amino-3-[(5Z)-5-ethylidene-3-[8-(3-fluoro-5-methoxyphenyl)-5-methyl-3,4-dihydrocyclohepta[d]imidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]-2-cyclohexylacetamide
SMILESC/C=c1\[nH]nc(-c2nc3c([nH]2)CC(C)=CC=C3c2cc(F)cc(OC)c2)\c1=C\C(=C/N)c1cncc(NC(=O)CC2CCCCC2)c1
InChIInChI=1S/C37H40FN7O2/c1-4-32-31(17-25(19-39)26-15-28(21-40-20-26)41-34(46)13-23-8-6-5-7-9-23)36(45-44-32)37-42-33-12-22(2)10-11-30(35(33)43-37)24-14-27(38)18-29(16-24)47-3/h4,10-11,14-21,23,44H,5-9,12-13,39H2,1-3H3,(H,41,46)(H,42,43)/b25-19+,31-17+,32-4-
InChIKeyRRTDJMKRBBIBGG-UXHQHBFESA-N
XLogP5.77
TPSA134.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.77
LogP ≤ 55.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[5-[(E,3E)-1-amino-3-[(5Z)-5-ethylidene-3-[8-(3-fluoro-5-methoxyphenyl)-5-methyl-3,4-dihydrocyclohepta[d]imidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]-2-cyclohexylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-[(E,3E)-1-amino-3-[(5Z)-5-ethylidene-3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide
CID 145039043
N-[5-[3-[8-(3-fluoro-5-hydroxyphenyl)-5-methyl-3,4-dihydrocyclohepta[d]imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide
CID 145036282
N-[5-[(E,3E)-1-amino-3-[(5Z)-5-ethylidene-3-[4-(3-fluoro-5-hydroxyphenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]butanamide
CID 145039067
2-cyclohexyl-N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide
CID 137113163
N-(1-cyclohexylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine
CID 145033208
N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide
CID 136938377
N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide
CID 137040020
N-(1-cyclohexylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine
CID 145034112
2-cyclohexyl-N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide
CID 136945858
N-[5-[(E,3E)-1-amino-3-[5-methylidene-3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]-3-methylbutanamide
CID 163437247
2-cyclohexyl-N-[5-[3-[9-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-6-methyl-4,5-dihydro-1H-cyclohepta[b]pyrazin-3-yl]-6-methyl-1H-indazol-5-yl]-3-pyridinyl]acetamide
CID 145034945
5-[(3E)-3-[(5E)-5-ethylidene-3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine
CID 145246264

Frequently Asked Questions

What is the IUPAC name of N-[5-[(E,3E)-1-amino-3-[(5Z)-5-ethylidene-3-[8-(3-fluoro-5-methoxyphenyl)-5-methyl-3,4-dihydrocyclohepta[d]imidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]-2-cyclohexylacetamide?
The IUPAC name of N-[5-[(E,3E)-1-amino-3-[(5Z)-5-ethylidene-3-[8-(3-fluoro-5-methoxyphenyl)-5-methyl-3,4-dihydrocyclohepta[d]imidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]-2-cyclohexylacetamide (CID 145038214) is N-[5-[(E,3E)-1-amino-3-[(5Z)-5-ethylidene-3-[8-(3-fluoro-5-methoxyphenyl)-5-methyl-3,4-dihydrocyclohepta[d]imidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]-2-cyclohexylacetamide.
What is the SMILES notation for N-[5-[(E,3E)-1-amino-3-[(5Z)-5-ethylidene-3-[8-(3-fluoro-5-methoxyphenyl)-5-methyl-3,4-dihydrocyclohepta[d]imidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]-2-cyclohexylacetamide?
The canonical SMILES for N-[5-[(E,3E)-1-amino-3-[(5Z)-5-ethylidene-3-[8-(3-fluoro-5-methoxyphenyl)-5-methyl-3,4-dihydrocyclohepta[d]imidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]-2-cyclohexylacetamide is C/C=c1\[nH]nc(-c2nc3c([nH]2)CC(C)=CC=C3c2cc(F)cc(OC)c2)\c1=C\C(=C/N)c1cncc(NC(=O)CC2CCCCC2)c1.
What is the InChIKey of N-[5-[(E,3E)-1-amino-3-[(5Z)-5-ethylidene-3-[8-(3-fluoro-5-methoxyphenyl)-5-methyl-3,4-dihydrocyclohepta[d]imidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]-2-cyclohexylacetamide?
The InChIKey is RRTDJMKRBBIBGG-UXHQHBFESA-N. The full InChI is InChI=1S/C37H40FN7O2/c1-4-32-31(17-25(19-39)26-15-28(21-40-20-26)41-34(46)13-23-8-6-5-7-9-23)36(45-44-32)37-42-33-12-22(2)10-11-30(35(33)43-37)24-14-27(38)18-29(16-24)47-3/h4,10-11,14-21,23,44H,5-9,12-13,39H2,1-3H3,(H,41,46)(H,42,43)/b25-19+,31-17+,32-4-.
What are the key properties of N-[5-[(E,3E)-1-amino-3-[(5Z)-5-ethylidene-3-[8-(3-fluoro-5-methoxyphenyl)-5-methyl-3,4-dihydrocyclohepta[d]imidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]-2-cyclohexylacetamide?
N-[5-[(E,3E)-1-amino-3-[(5Z)-5-ethylidene-3-[8-(3-fluoro-5-methoxyphenyl)-5-methyl-3,4-dihydrocyclohepta[d]imidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]-2-cyclohexylacetamide has a molecular weight of 633.77 g/mol, XLogP of 5.77, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(E,3E)-1-amino-3-[(5Z)-5-ethylidene-3-[8-(3-fluoro-5-methoxyphenyl)-5-methyl-3,4-dihydrocyclohepta[d]imidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]-2-cyclohexylacetamide is sourced from PubChem (CID 145038214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).