2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridine

C27H22F2N8S — CID 136945037

IUPAC2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridine
SMILESCc1ccc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)nc23)s1
InChIInChI=1S/C27H22F2N8S/c1-15-2-3-21(38-15)24-23-20(4-6-31-24)33-26(34-23)22-19-9-18(12-32-25(19)36-35-22)17-8-16(10-30-11-17)13-37-7-5-27(28,29)14-37/h2-4,6,8-12H,5,7,13-14H2,1H3,(H,33,34)(H,32,35,36)
InChIKeyGLBZKLHDEGDBAH-UHFFFAOYSA-N
MW528.59 g/mol
LogP5.84
Rot. Bonds5

About 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridine

2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridine (PubChem CID 136945037) has the molecular formula C27H22F2N8S and a molecular weight of 528.59 g/mol. Its IUPAC name is 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridine
PubChem CID136945037
Molecular FormulaC27H22F2N8S
Molecular Weight528.59 g/mol
Exact Mass528.17
IUPAC Name2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridine
SMILESCc1ccc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)nc23)s1
InChIInChI=1S/C27H22F2N8S/c1-15-2-3-21(38-15)24-23-20(4-6-31-24)33-26(34-23)22-19-9-18(12-32-25(19)36-35-22)17-8-16(10-30-11-17)13-37-7-5-27(28,29)14-37/h2-4,6,8-12H,5,7,13-14H2,1H3,(H,33,34)(H,32,35,36)
InChIKeyGLBZKLHDEGDBAH-UHFFFAOYSA-N
XLogP5.84
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.59
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridine?
The IUPAC name of 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridine (CID 136945037) is 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridine.
What is the SMILES notation for 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridine?
The canonical SMILES for 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridine is Cc1ccc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)nc23)s1.
What is the InChIKey of 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridine?
The InChIKey is GLBZKLHDEGDBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N8S/c1-15-2-3-21(38-15)24-23-20(4-6-31-24)33-26(34-23)22-19-9-18(12-32-25(19)36-35-22)17-8-16(10-30-11-17)13-37-7-5-27(28,29)14-37/h2-4,6,8-12H,5,7,13-14H2,1H3,(H,33,34)(H,32,35,36).
What are the key properties of 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridine?
2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridine has a molecular weight of 528.59 g/mol, XLogP of 5.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridine is sourced from PubChem (CID 136945037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).