1-[(3-chloro-4-fluorophenyl)methyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea

C20H16ClFN6O — CID 121416672

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
SMILESCc1cc(-n2ncc3cc(NC(=O)NCc4ccc(F)c(Cl)c4)ncc32)ccn1
InChIInChI=1S/C20H16ClFN6O/c1-12-6-15(4-5-23-12)28-18-11-24-19(8-14(18)10-26-28)27-20(29)25-9-13-2-3-17(22)16(21)7-13/h2-8,10-11H,9H2,1H3,(H2,24,25,27,29)
InChIKeyVQKGKJXHTBMYCR-UHFFFAOYSA-N
MW410.84 g/mol
LogP4.24
Rot. Bonds4

About 1-[(3-chloro-4-fluorophenyl)methyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea

1-[(3-chloro-4-fluorophenyl)methyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea (PubChem CID 121416672) has the molecular formula C20H16ClFN6O and a molecular weight of 410.84 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
PubChem CID121416672
Molecular FormulaC20H16ClFN6O
Molecular Weight410.84 g/mol
Exact Mass410.11
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
SMILESCc1cc(-n2ncc3cc(NC(=O)NCc4ccc(F)c(Cl)c4)ncc32)ccn1
InChIInChI=1S/C20H16ClFN6O/c1-12-6-15(4-5-23-12)28-18-11-24-19(8-14(18)10-26-28)27-20(29)25-9-13-2-3-17(22)16(21)7-13/h2-8,10-11H,9H2,1H3,(H2,24,25,27,29)
InChIKeyVQKGKJXHTBMYCR-UHFFFAOYSA-N
XLogP4.24
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.84
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea (CID 121416672) is 1-[(3-chloro-4-fluorophenyl)methyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea is Cc1cc(-n2ncc3cc(NC(=O)NCc4ccc(F)c(Cl)c4)ncc32)ccn1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The InChIKey is VQKGKJXHTBMYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN6O/c1-12-6-15(4-5-23-12)28-18-11-24-19(8-14(18)10-26-28)27-20(29)25-9-13-2-3-17(22)16(21)7-13/h2-8,10-11H,9H2,1H3,(H2,24,25,27,29).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
1-[(3-chloro-4-fluorophenyl)methyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea has a molecular weight of 410.84 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea is sourced from PubChem (CID 121416672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).