1-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea

C25H25F2N7O — CID 121432304

IUPAC1-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
SMILESCc1cc(-n2ncc3cc(NC(=O)NC4CCCN(Cc5c(F)cccc5F)C4)ncc32)ccn1
InChIInChI=1S/C25H25F2N7O/c1-16-10-19(7-8-28-16)34-23-13-29-24(11-17(23)12-30-34)32-25(35)31-18-4-3-9-33(14-18)15-20-21(26)5-2-6-22(20)27/h2,5-8,10-13,18H,3-4,9,14-15H2,1H3,(H2,29,31,32,35)
InChIKeyDJIMSZMFMJXVQV-UHFFFAOYSA-N
MW477.52 g/mol
LogP4.19
Rot. Bonds5

About 1-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea

1-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea (PubChem CID 121432304) has the molecular formula C25H25F2N7O and a molecular weight of 477.52 g/mol. Its IUPAC name is 1-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea.

Molecular Properties

Compound Name1-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
PubChem CID121432304
Molecular FormulaC25H25F2N7O
Molecular Weight477.52 g/mol
Exact Mass477.21
IUPAC Name1-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
SMILESCc1cc(-n2ncc3cc(NC(=O)NC4CCCN(Cc5c(F)cccc5F)C4)ncc32)ccn1
InChIInChI=1S/C25H25F2N7O/c1-16-10-19(7-8-28-16)34-23-13-29-24(11-17(23)12-30-34)32-25(35)31-18-4-3-9-33(14-18)15-20-21(26)5-2-6-22(20)27/h2,5-8,10-13,18H,3-4,9,14-15H2,1H3,(H2,29,31,32,35)
InChIKeyDJIMSZMFMJXVQV-UHFFFAOYSA-N
XLogP4.19
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The IUPAC name of 1-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea (CID 121432304) is 1-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea.
What is the SMILES notation for 1-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The canonical SMILES for 1-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea is Cc1cc(-n2ncc3cc(NC(=O)NC4CCCN(Cc5c(F)cccc5F)C4)ncc32)ccn1.
What is the InChIKey of 1-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The InChIKey is DJIMSZMFMJXVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N7O/c1-16-10-19(7-8-28-16)34-23-13-29-24(11-17(23)12-30-34)32-25(35)31-18-4-3-9-33(14-18)15-20-21(26)5-2-6-22(20)27/h2,5-8,10-13,18H,3-4,9,14-15H2,1H3,(H2,29,31,32,35).
What are the key properties of 1-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
1-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea has a molecular weight of 477.52 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea is sourced from PubChem (CID 121432304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).