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

C26H20F2N8S — CID 136943624

IUPAC2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine
SMILESFC1(F)CCN(Cc2cncc(-c3cc4c(-c5nc6c(-c7ccsc7)nccc6[nH]5)n[nH]c4cn3)c2)C1
InChIInChI=1S/C26H20F2N8S/c27-26(28)3-5-36(14-26)12-15-7-17(10-29-9-15)20-8-18-21(11-31-20)34-35-23(18)25-32-19-1-4-30-22(24(19)33-25)16-2-6-37-13-16/h1-2,4,6-11,13H,3,5,12,14H2,(H,32,33)(H,34,35)
InChIKeyKKUZONBGJCLZPA-UHFFFAOYSA-N
MW514.57 g/mol
LogP5.53
Rot. Bonds5

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

2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine (PubChem CID 136943624) has the molecular formula C26H20F2N8S and a molecular weight of 514.57 g/mol. Its IUPAC name is 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine
PubChem CID136943624
Molecular FormulaC26H20F2N8S
Molecular Weight514.57 g/mol
Exact Mass514.15
IUPAC Name2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine
SMILESFC1(F)CCN(Cc2cncc(-c3cc4c(-c5nc6c(-c7ccsc7)nccc6[nH]5)n[nH]c4cn3)c2)C1
InChIInChI=1S/C26H20F2N8S/c27-26(28)3-5-36(14-26)12-15-7-17(10-29-9-15)20-8-18-21(11-31-20)34-35-23(18)25-32-19-1-4-30-22(24(19)33-25)16-2-6-37-13-16/h1-2,4,6-11,13H,3,5,12,14H2,(H,32,33)(H,34,35)
InChIKeyKKUZONBGJCLZPA-UHFFFAOYSA-N
XLogP5.53
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.57
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-thiophen-3-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]-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine?
The IUPAC name of 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine (CID 136943624) is 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine.
What is the SMILES notation for 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine?
The canonical SMILES for 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine is FC1(F)CCN(Cc2cncc(-c3cc4c(-c5nc6c(-c7ccsc7)nccc6[nH]5)n[nH]c4cn3)c2)C1.
What is the InChIKey of 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine?
The InChIKey is KKUZONBGJCLZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N8S/c27-26(28)3-5-36(14-26)12-15-7-17(10-29-9-15)20-8-18-21(11-31-20)34-35-23(18)25-32-19-1-4-30-22(24(19)33-25)16-2-6-37-13-16/h1-2,4,6-11,13H,3,5,12,14H2,(H,32,33)(H,34,35).
What are the key properties of 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine?
2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine has a molecular weight of 514.57 g/mol, XLogP of 5.53, 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]-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine is sourced from PubChem (CID 136943624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).