5-[(E,4E)-4-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(1-phenylethenyl)pyridin-3-amine;3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine;ethane

C61H53Cl2N13S2 — CID 145249722

IUPAC5-[(E,4E)-4-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(1-phenylethenyl)pyridin-3-amine;3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine;ethane
SMILESC=C(Nc1cncc(/C(C)=C/C=c2/[nH]nc(-c3nc4c(-c5ccc(Cl)s5)cccc4[nH]3)c2=C)c1)c1ccccc1.CC.Clc1ccc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)nc45)nc23)s1
InChIInChI=1S/C32H25ClN6S.C27H22ClN7S.C2H6/c1-19(23-16-24(18-34-17-23)35-21(3)22-8-5-4-6-9-22)12-13-26-20(2)30(39-38-26)32-36-27-11-7-10-25(31(27)37-32)28-14-15-29(33)40-28;28-23-9-8-22(36-23)18-4-3-5-20-24(18)32-27(31-20)26-25-21(33-34-26)7-6-19(30-25)17-12-16(13-29-14-17)15-35-10-1-2-11-35;1-2/h4-18,35,38H,2-3H2,1H3,(H,36,37);3-9,12-14H,1-2,10-11,15H2,(H,31,32)(H,33,34);1-2H3/b19-12+,26-13+;;
InChIKeySYGTYFIRUHXWEZ-FRFPPYISSA-N
MW1103.23 g/mol
LogP14.67
Rot. Bonds12

About 5-[(E,4E)-4-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(1-phenylethenyl)pyridin-3-amine;3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine;ethane

5-[(E,4E)-4-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(1-phenylethenyl)pyridin-3-amine;3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine;ethane (PubChem CID 145249722) has the molecular formula C61H53Cl2N13S2 and a molecular weight of 1103.23 g/mol. Its IUPAC name is 5-[(E,4E)-4-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(1-phenylethenyl)pyridin-3-amine;3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine;ethane.

Molecular Properties

Compound Name5-[(E,4E)-4-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(1-phenylethenyl)pyridin-3-amine;3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine;ethane
PubChem CID145249722
Molecular FormulaC61H53Cl2N13S2
Molecular Weight1103.23 g/mol
Exact Mass1101.34
IUPAC Name5-[(E,4E)-4-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(1-phenylethenyl)pyridin-3-amine;3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine;ethane
SMILESC=C(Nc1cncc(/C(C)=C/C=c2/[nH]nc(-c3nc4c(-c5ccc(Cl)s5)cccc4[nH]3)c2=C)c1)c1ccccc1.CC.Clc1ccc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)nc45)nc23)s1
InChIInChI=1S/C32H25ClN6S.C27H22ClN7S.C2H6/c1-19(23-16-24(18-34-17-23)35-21(3)22-8-5-4-6-9-22)12-13-26-20(2)30(39-38-26)32-36-27-11-7-10-25(31(27)37-32)28-14-15-29(33)40-28;28-23-9-8-22(36-23)18-4-3-5-20-24(18)32-27(31-20)26-25-21(33-34-26)7-6-19(30-25)17-12-16(13-29-14-17)15-35-10-1-2-11-35;1-2/h4-18,35,38H,2-3H2,1H3,(H,36,37);3-9,12-14H,1-2,10-11,15H2,(H,31,32)(H,33,34);1-2H3/b19-12+,26-13+;;
InChIKeySYGTYFIRUHXWEZ-FRFPPYISSA-N
XLogP14.67
TPSA168.66 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001103.23
LogP ≤ 514.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 5-[(E,4E)-4-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(1-phenylethenyl)pyridin-3-amine;3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine;ethane with MolForge

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Related Compounds

5-[3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine
CID 137088569
N,N-dimethyl-1-[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine
CID 136214370
5-[3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine
CID 137055261
5-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine
CID 137109241
3-[7-(5-chlorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine
CID 137109856
N-[5-[3-[7-(5-chlorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide
CID 137110190
N-[5-[3-[7-(5-chlorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide
CID 137110325
5-[3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine
CID 137110483
N,N-dimethyl-5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine
CID 137110894
5-[3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine
CID 137143000
3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
CID 137143005
5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine
CID 136214371

Frequently Asked Questions

What is the IUPAC name of 5-[(E,4E)-4-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(1-phenylethenyl)pyridin-3-amine;3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine;ethane?
The IUPAC name of 5-[(E,4E)-4-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(1-phenylethenyl)pyridin-3-amine;3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine;ethane (CID 145249722) is 5-[(E,4E)-4-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(1-phenylethenyl)pyridin-3-amine;3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine;ethane.
What is the SMILES notation for 5-[(E,4E)-4-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(1-phenylethenyl)pyridin-3-amine;3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine;ethane?
The canonical SMILES for 5-[(E,4E)-4-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(1-phenylethenyl)pyridin-3-amine;3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine;ethane is C=C(Nc1cncc(/C(C)=C/C=c2/[nH]nc(-c3nc4c(-c5ccc(Cl)s5)cccc4[nH]3)c2=C)c1)c1ccccc1.CC.Clc1ccc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)nc45)nc23)s1.
What is the InChIKey of 5-[(E,4E)-4-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(1-phenylethenyl)pyridin-3-amine;3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine;ethane?
The InChIKey is SYGTYFIRUHXWEZ-FRFPPYISSA-N. The full InChI is InChI=1S/C32H25ClN6S.C27H22ClN7S.C2H6/c1-19(23-16-24(18-34-17-23)35-21(3)22-8-5-4-6-9-22)12-13-26-20(2)30(39-38-26)32-36-27-11-7-10-25(31(27)37-32)28-14-15-29(33)40-28;28-23-9-8-22(36-23)18-4-3-5-20-24(18)32-27(31-20)26-25-21(33-34-26)7-6-19(30-25)17-12-16(13-29-14-17)15-35-10-1-2-11-35;1-2/h4-18,35,38H,2-3H2,1H3,(H,36,37);3-9,12-14H,1-2,10-11,15H2,(H,31,32)(H,33,34);1-2H3/b19-12+,26-13+;;.
What are the key properties of 5-[(E,4E)-4-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(1-phenylethenyl)pyridin-3-amine;3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine;ethane?
5-[(E,4E)-4-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(1-phenylethenyl)pyridin-3-amine;3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine;ethane has a molecular weight of 1103.23 g/mol, XLogP of 14.67, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E,4E)-4-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(1-phenylethenyl)pyridin-3-amine;3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine;ethane is sourced from PubChem (CID 145249722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).