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

C20H22F2N6O — CID 121416697

IUPAC1-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(1-methylpyrazolo[3,4-c]pyridin-5-yl)urea
SMILESCn1ncc2cc(NC(=O)NC3CCCN(Cc4c(F)cccc4F)C3)ncc21
InChIInChI=1S/C20H22F2N6O/c1-27-18-10-23-19(8-13(18)9-24-27)26-20(29)25-14-4-3-7-28(11-14)12-15-16(21)5-2-6-17(15)22/h2,5-6,8-10,14H,3-4,7,11-12H2,1H3,(H2,23,25,26,29)
InChIKeyMLNPYVOLGSFKFC-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.03
Rot. Bonds4

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

1-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(1-methylpyrazolo[3,4-c]pyridin-5-yl)urea (PubChem CID 121416697) has the molecular formula C20H22F2N6O and a molecular weight of 400.43 g/mol. Its IUPAC name is 1-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(1-methylpyrazolo[3,4-c]pyridin-5-yl)urea.

Molecular Properties

Compound Name1-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(1-methylpyrazolo[3,4-c]pyridin-5-yl)urea
PubChem CID121416697
Molecular FormulaC20H22F2N6O
Molecular Weight400.43 g/mol
Exact Mass400.18
IUPAC Name1-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(1-methylpyrazolo[3,4-c]pyridin-5-yl)urea
SMILESCn1ncc2cc(NC(=O)NC3CCCN(Cc4c(F)cccc4F)C3)ncc21
InChIInChI=1S/C20H22F2N6O/c1-27-18-10-23-19(8-13(18)9-24-27)26-20(29)25-14-4-3-7-28(11-14)12-15-16(21)5-2-6-17(15)22/h2,5-6,8-10,14H,3-4,7,11-12H2,1H3,(H2,23,25,26,29)
InChIKeyMLNPYVOLGSFKFC-UHFFFAOYSA-N
XLogP3.03
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(1-methylpyrazolo[3,4-c]pyridin-5-yl)urea?
The IUPAC name of 1-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(1-methylpyrazolo[3,4-c]pyridin-5-yl)urea (CID 121416697) is 1-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(1-methylpyrazolo[3,4-c]pyridin-5-yl)urea.
What is the SMILES notation for 1-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(1-methylpyrazolo[3,4-c]pyridin-5-yl)urea?
The canonical SMILES for 1-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(1-methylpyrazolo[3,4-c]pyridin-5-yl)urea is Cn1ncc2cc(NC(=O)NC3CCCN(Cc4c(F)cccc4F)C3)ncc21.
What is the InChIKey of 1-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(1-methylpyrazolo[3,4-c]pyridin-5-yl)urea?
The InChIKey is MLNPYVOLGSFKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N6O/c1-27-18-10-23-19(8-13(18)9-24-27)26-20(29)25-14-4-3-7-28(11-14)12-15-16(21)5-2-6-17(15)22/h2,5-6,8-10,14H,3-4,7,11-12H2,1H3,(H2,23,25,26,29).
What are the key properties of 1-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(1-methylpyrazolo[3,4-c]pyridin-5-yl)urea?
1-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(1-methylpyrazolo[3,4-c]pyridin-5-yl)urea has a molecular weight of 400.43 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(1-methylpyrazolo[3,4-c]pyridin-5-yl)urea is sourced from PubChem (CID 121416697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).