1-[(1R)-1-(4-fluorophenyl)ethyl]-3-(1-pyridin-4-ylpyrazolo[3,4-c]pyridin-5-yl)urea

C20H17FN6O — CID 121416553

IUPAC1-[(1R)-1-(4-fluorophenyl)ethyl]-3-(1-pyridin-4-ylpyrazolo[3,4-c]pyridin-5-yl)urea
SMILESC[C@@H](NC(=O)Nc1cc2cnn(-c3ccncc3)c2cn1)c1ccc(F)cc1
InChIInChI=1S/C20H17FN6O/c1-13(14-2-4-16(21)5-3-14)25-20(28)26-19-10-15-11-24-27(18(15)12-23-19)17-6-8-22-9-7-17/h2-13H,1H3,(H2,23,25,26,28)/t13-/m1/s1
InChIKeyDNEZTHOIEGRXGJ-CYBMUJFWSA-N
MW376.40 g/mol
LogP3.84
Rot. Bonds4

About 1-[(1R)-1-(4-fluorophenyl)ethyl]-3-(1-pyridin-4-ylpyrazolo[3,4-c]pyridin-5-yl)urea

1-[(1R)-1-(4-fluorophenyl)ethyl]-3-(1-pyridin-4-ylpyrazolo[3,4-c]pyridin-5-yl)urea (PubChem CID 121416553) has the molecular formula C20H17FN6O and a molecular weight of 376.40 g/mol. Its IUPAC name is 1-[(1R)-1-(4-fluorophenyl)ethyl]-3-(1-pyridin-4-ylpyrazolo[3,4-c]pyridin-5-yl)urea.

Molecular Properties

Compound Name1-[(1R)-1-(4-fluorophenyl)ethyl]-3-(1-pyridin-4-ylpyrazolo[3,4-c]pyridin-5-yl)urea
PubChem CID121416553
Molecular FormulaC20H17FN6O
Molecular Weight376.40 g/mol
Exact Mass376.14
IUPAC Name1-[(1R)-1-(4-fluorophenyl)ethyl]-3-(1-pyridin-4-ylpyrazolo[3,4-c]pyridin-5-yl)urea
SMILESC[C@@H](NC(=O)Nc1cc2cnn(-c3ccncc3)c2cn1)c1ccc(F)cc1
InChIInChI=1S/C20H17FN6O/c1-13(14-2-4-16(21)5-3-14)25-20(28)26-19-10-15-11-24-27(18(15)12-23-19)17-6-8-22-9-7-17/h2-13H,1H3,(H2,23,25,26,28)/t13-/m1/s1
InChIKeyDNEZTHOIEGRXGJ-CYBMUJFWSA-N
XLogP3.84
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-fluorophenyl)ethyl]-3-(1-pyridin-4-ylpyrazolo[3,4-c]pyridin-5-yl)urea?
The IUPAC name of 1-[(1R)-1-(4-fluorophenyl)ethyl]-3-(1-pyridin-4-ylpyrazolo[3,4-c]pyridin-5-yl)urea (CID 121416553) is 1-[(1R)-1-(4-fluorophenyl)ethyl]-3-(1-pyridin-4-ylpyrazolo[3,4-c]pyridin-5-yl)urea.
What is the SMILES notation for 1-[(1R)-1-(4-fluorophenyl)ethyl]-3-(1-pyridin-4-ylpyrazolo[3,4-c]pyridin-5-yl)urea?
The canonical SMILES for 1-[(1R)-1-(4-fluorophenyl)ethyl]-3-(1-pyridin-4-ylpyrazolo[3,4-c]pyridin-5-yl)urea is C[C@@H](NC(=O)Nc1cc2cnn(-c3ccncc3)c2cn1)c1ccc(F)cc1.
What is the InChIKey of 1-[(1R)-1-(4-fluorophenyl)ethyl]-3-(1-pyridin-4-ylpyrazolo[3,4-c]pyridin-5-yl)urea?
The InChIKey is DNEZTHOIEGRXGJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H17FN6O/c1-13(14-2-4-16(21)5-3-14)25-20(28)26-19-10-15-11-24-27(18(15)12-23-19)17-6-8-22-9-7-17/h2-13H,1H3,(H2,23,25,26,28)/t13-/m1/s1.
What are the key properties of 1-[(1R)-1-(4-fluorophenyl)ethyl]-3-(1-pyridin-4-ylpyrazolo[3,4-c]pyridin-5-yl)urea?
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-(1-pyridin-4-ylpyrazolo[3,4-c]pyridin-5-yl)urea has a molecular weight of 376.40 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(4-fluorophenyl)ethyl]-3-(1-pyridin-4-ylpyrazolo[3,4-c]pyridin-5-yl)urea is sourced from PubChem (CID 121416553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).