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

C31H33N9OS — CID 145039043

IUPACN-[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
SMILESC/C=c1\[nH]nc(-c2nc3c(-c4ccc(C)s4)nccc3[nH]2)\c1=C\C(=C/N)c1cncc(NC(=O)CC2CCNCC2)c1
InChIInChI=1S/C31H33N9OS/c1-3-24-23(14-20(15-32)21-13-22(17-34-16-21)36-27(41)12-19-6-9-33-10-7-19)28(40-39-24)31-37-25-8-11-35-30(29(25)38-31)26-5-4-18(2)42-26/h3-5,8,11,13-17,19,33,39H,6-7,9-10,12,32H2,1-2H3,(H,36,41)(H,37,38)/b20-15+,23-14+,24-3-
InChIKeyOOEHYZBGNNEBKK-NVZKJELQSA-N
MW579.73 g/mol
LogP3.69
Rot. Bonds7

About 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

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 (PubChem CID 145039043) has the molecular formula C31H33N9OS and a molecular weight of 579.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID145039043
Molecular FormulaC31H33N9OS
Molecular Weight579.73 g/mol
Exact Mass579.25
IUPAC NameN-[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
SMILESC/C=c1\[nH]nc(-c2nc3c(-c4ccc(C)s4)nccc3[nH]2)\c1=C\C(=C/N)c1cncc(NC(=O)CC2CCNCC2)c1
InChIInChI=1S/C31H33N9OS/c1-3-24-23(14-20(15-32)21-13-22(17-34-16-21)36-27(41)12-19-6-9-33-10-7-19)28(40-39-24)31-37-25-8-11-35-30(29(25)38-31)26-5-4-18(2)42-26/h3-5,8,11,13-17,19,33,39H,6-7,9-10,12,32H2,1-2H3,(H,36,41)(H,37,38)/b20-15+,23-14+,24-3-
InChIKeyOOEHYZBGNNEBKK-NVZKJELQSA-N
XLogP3.69
TPSA150.29 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.73
LogP ≤ 53.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide
CID 136944426
2-piperidin-4-yl-N-[5-[3-(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide
CID 137038681
2-[(4E,5E)-5-ethylidene-4-(2-pyrazin-2-ylprop-2-enylidene)-1H-pyrazol-3-yl]-4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridine
CID 145034014
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
2-cyclohexyl-N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide
CID 136936959
N-[5-[3-[4-(3-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide
CID 137039213
N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-6-methyl-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide
CID 145247605
1-[5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]-N,N-dimethylmethanamine
CID 145034172
2-piperidin-4-yl-N-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide
CID 136947314
2-[(4E,5E)-5-ethylidene-4-(2-pyridin-4-ylprop-2-enylidene)-1H-pyrazol-3-yl]-4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-imidazo[4,5-c]pyridine
CID 145033555
N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide
CID 136935463

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=c1\[nH]nc(-c2nc3c(-c4ccc(C)s4)nccc3[nH]2)\c1=C\C(=C/N)c1cncc(NC(=O)CC2CCNCC2)c1.
What is the InChIKey of 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?
The InChIKey is OOEHYZBGNNEBKK-NVZKJELQSA-N. The full InChI is InChI=1S/C31H33N9OS/c1-3-24-23(14-20(15-32)21-13-22(17-34-16-21)36-27(41)12-19-6-9-33-10-7-19)28(40-39-24)31-37-25-8-11-35-30(29(25)38-31)26-5-4-18(2)42-26/h3-5,8,11,13-17,19,33,39H,6-7,9-10,12,32H2,1-2H3,(H,36,41)(H,37,38)/b20-15+,23-14+,24-3-.
What are the key properties of 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?
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 has a molecular weight of 579.73 g/mol, XLogP of 3.69, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145039043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).