1-(2,6-dichloro-4-pyridinyl)-3-[[4-(4-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridin-6-yl]amino]urea

C19H14Cl2FN7O — CID 167312214

IUPAC1-(2,6-dichloro-4-pyridinyl)-3-[[4-(4-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridin-6-yl]amino]urea
SMILESCn1ncc2c(-c3ccc(F)cc3)cc(NNC(=O)Nc3cc(Cl)nc(Cl)c3)nc21
InChIInChI=1S/C19H14Cl2FN7O/c1-29-18-14(9-23-29)13(10-2-4-11(22)5-3-10)8-17(26-18)27-28-19(30)24-12-6-15(20)25-16(21)7-12/h2-9H,1H3,(H,26,27)(H2,24,25,28,30)
InChIKeyMBIPPXGZZKZFBA-UHFFFAOYSA-N
MW446.27 g/mol
LogP4.62
Rot. Bonds4

About 1-(2,6-dichloro-4-pyridinyl)-3-[[4-(4-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridin-6-yl]amino]urea

1-(2,6-dichloro-4-pyridinyl)-3-[[4-(4-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridin-6-yl]amino]urea (PubChem CID 167312214) has the molecular formula C19H14Cl2FN7O and a molecular weight of 446.27 g/mol. Its IUPAC name is 1-(2,6-dichloro-4-pyridinyl)-3-[[4-(4-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridin-6-yl]amino]urea.

Molecular Properties

Compound Name1-(2,6-dichloro-4-pyridinyl)-3-[[4-(4-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridin-6-yl]amino]urea
PubChem CID167312214
Molecular FormulaC19H14Cl2FN7O
Molecular Weight446.27 g/mol
Exact Mass445.06
IUPAC Name1-(2,6-dichloro-4-pyridinyl)-3-[[4-(4-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridin-6-yl]amino]urea
SMILESCn1ncc2c(-c3ccc(F)cc3)cc(NNC(=O)Nc3cc(Cl)nc(Cl)c3)nc21
InChIInChI=1S/C19H14Cl2FN7O/c1-29-18-14(9-23-29)13(10-2-4-11(22)5-3-10)8-17(26-18)27-28-19(30)24-12-6-15(20)25-16(21)7-12/h2-9H,1H3,(H,26,27)(H2,24,25,28,30)
InChIKeyMBIPPXGZZKZFBA-UHFFFAOYSA-N
XLogP4.62
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.27
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichloro-4-pyridinyl)-3-[[4-(4-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridin-6-yl]amino]urea?
The IUPAC name of 1-(2,6-dichloro-4-pyridinyl)-3-[[4-(4-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridin-6-yl]amino]urea (CID 167312214) is 1-(2,6-dichloro-4-pyridinyl)-3-[[4-(4-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridin-6-yl]amino]urea.
What is the SMILES notation for 1-(2,6-dichloro-4-pyridinyl)-3-[[4-(4-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridin-6-yl]amino]urea?
The canonical SMILES for 1-(2,6-dichloro-4-pyridinyl)-3-[[4-(4-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridin-6-yl]amino]urea is Cn1ncc2c(-c3ccc(F)cc3)cc(NNC(=O)Nc3cc(Cl)nc(Cl)c3)nc21.
What is the InChIKey of 1-(2,6-dichloro-4-pyridinyl)-3-[[4-(4-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridin-6-yl]amino]urea?
The InChIKey is MBIPPXGZZKZFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2FN7O/c1-29-18-14(9-23-29)13(10-2-4-11(22)5-3-10)8-17(26-18)27-28-19(30)24-12-6-15(20)25-16(21)7-12/h2-9H,1H3,(H,26,27)(H2,24,25,28,30).
What are the key properties of 1-(2,6-dichloro-4-pyridinyl)-3-[[4-(4-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridin-6-yl]amino]urea?
1-(2,6-dichloro-4-pyridinyl)-3-[[4-(4-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridin-6-yl]amino]urea has a molecular weight of 446.27 g/mol, XLogP of 4.62, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichloro-4-pyridinyl)-3-[[4-(4-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridin-6-yl]amino]urea is sourced from PubChem (CID 167312214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).