5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine

C27H20F3N7S — CID 136942790

IUPAC5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine
SMILESFc1c(-c2cncc(CN3CCC(F)(F)C3)c2)ncc2[nH]nc(-c3nc4c(-c5cccs5)cccc4[nH]3)c12
InChIInChI=1S/C27H20F3N7S/c28-22-21-19(12-32-23(22)16-9-15(10-31-11-16)13-37-7-6-27(29,30)14-37)35-36-25(21)26-33-18-4-1-3-17(24(18)34-26)20-5-2-8-38-20/h1-5,8-12H,6-7,13-14H2,(H,33,34)(H,35,36)
InChIKeyWCGZJAVQKFWBKU-UHFFFAOYSA-N
MW531.57 g/mol
LogP6.27
Rot. Bonds5

About 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine (PubChem CID 136942790) has the molecular formula C27H20F3N7S and a molecular weight of 531.57 g/mol. Its IUPAC name is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

Compound Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine
PubChem CID136942790
Molecular FormulaC27H20F3N7S
Molecular Weight531.57 g/mol
Exact Mass531.15
IUPAC Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine
SMILESFc1c(-c2cncc(CN3CCC(F)(F)C3)c2)ncc2[nH]nc(-c3nc4c(-c5cccs5)cccc4[nH]3)c12
InChIInChI=1S/C27H20F3N7S/c28-22-21-19(12-32-23(22)16-9-15(10-31-11-16)13-37-7-6-27(29,30)14-37)35-36-25(21)26-33-18-4-1-3-17(24(18)34-26)20-5-2-8-38-20/h1-5,8-12H,6-7,13-14H2,(H,33,34)(H,35,36)
InChIKeyWCGZJAVQKFWBKU-UHFFFAOYSA-N
XLogP6.27
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.57
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine with MolForge

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Related Compounds

N-[[5-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]-4-methyl-3-pyridinyl]methyl]ethanamine
CID 136631124
4-(1-Phenyl-3-thiophen-2-ylpyrazol-4-yl)-4,10-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 2998031
4-thiophen-2-yl-6-(trifluoromethyl)-2-(4-(3-(trifluoromethyl)-pyridin-2-yl)piperazin-1-yl)-1H-benzo[d]imidazole
CID 11498144
4-benzo[b]thiophen-2-yl-6-(trifluoromethyl)-2-(4-(3-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)-1H-benzo[d]imidazole
CID 11656831
5-(2-aminoethyl)-7-(7-(benzo[b]thiophen-2-yl)-1H-indazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 46224684
7-(7-(benzo[b]thiophen-2-yl)-1H-indazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 46224696
5-(3-aminopropyl)-7-(7-(benzo[b]thiophen-2-yl)-1H-indazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 46224697
7-(7-(benzo[b]thiophen-2-yl)-1H-indazol-5-yl)-5-(2-(piperidin-4-yl)ethyl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 46224698
5-(4-aminobutyl)-7-(7-(benzo[b]thiophen-2-yl)-1H-indazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 46224701
5,8-dimethyl-2-(2-thiophen-2-yl-3H-benzimidazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrazine
CID 129051788
N-ethyl-6-fluoro-3-[2-(pyrrolidin-3-ylamino)pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
CID 146596294
N,N-dimethyl-1-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine
CID 136214328

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine?
The IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine (CID 136942790) is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine.
What is the SMILES notation for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine?
The canonical SMILES for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine is Fc1c(-c2cncc(CN3CCC(F)(F)C3)c2)ncc2[nH]nc(-c3nc4c(-c5cccs5)cccc4[nH]3)c12.
What is the InChIKey of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine?
The InChIKey is WCGZJAVQKFWBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N7S/c28-22-21-19(12-32-23(22)16-9-15(10-31-11-16)13-37-7-6-27(29,30)14-37)35-36-25(21)26-33-18-4-1-3-17(24(18)34-26)20-5-2-8-38-20/h1-5,8-12H,6-7,13-14H2,(H,33,34)(H,35,36).
What are the key properties of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine?
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 531.57 g/mol, XLogP of 6.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 136942790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).