3-[5-[3-[amino-[6-(2-fluorophenoxy)-3-pyridinyl]carbamoyl]-1H-indazol-5-yl]-3-pyridinyl]-1,1-dimethylurea

C27H23FN8O3 — CID 89450613

IUPAC3-[5-[3-[amino-[6-(2-fluorophenoxy)-3-pyridinyl]carbamoyl]-1H-indazol-5-yl]-3-pyridinyl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(C(=O)N(N)c4ccc(Oc5ccccc5F)nc4)c3c2)c1
InChIInChI=1S/C27H23FN8O3/c1-35(2)27(38)32-18-11-17(13-30-14-18)16-7-9-22-20(12-16)25(34-33-22)26(37)36(29)19-8-10-24(31-15-19)39-23-6-4-3-5-21(23)28/h3-15H,29H2,1-2H3,(H,32,38)(H,33,34)
InChIKeyLPYHSOZUAHGJQN-UHFFFAOYSA-N
MW526.53 g/mol
LogP4.57
Rot. Bonds6

About 3-[5-[3-[amino-[6-(2-fluorophenoxy)-3-pyridinyl]carbamoyl]-1H-indazol-5-yl]-3-pyridinyl]-1,1-dimethylurea

3-[5-[3-[amino-[6-(2-fluorophenoxy)-3-pyridinyl]carbamoyl]-1H-indazol-5-yl]-3-pyridinyl]-1,1-dimethylurea (PubChem CID 89450613) has the molecular formula C27H23FN8O3 and a molecular weight of 526.53 g/mol. Its IUPAC name is 3-[5-[3-[amino-[6-(2-fluorophenoxy)-3-pyridinyl]carbamoyl]-1H-indazol-5-yl]-3-pyridinyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[5-[3-[amino-[6-(2-fluorophenoxy)-3-pyridinyl]carbamoyl]-1H-indazol-5-yl]-3-pyridinyl]-1,1-dimethylurea
PubChem CID89450613
Molecular FormulaC27H23FN8O3
Molecular Weight526.53 g/mol
Exact Mass526.19
IUPAC Name3-[5-[3-[amino-[6-(2-fluorophenoxy)-3-pyridinyl]carbamoyl]-1H-indazol-5-yl]-3-pyridinyl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(C(=O)N(N)c4ccc(Oc5ccccc5F)nc4)c3c2)c1
InChIInChI=1S/C27H23FN8O3/c1-35(2)27(38)32-18-11-17(13-30-14-18)16-7-9-22-20(12-16)25(34-33-22)26(37)36(29)19-8-10-24(31-15-19)39-23-6-4-3-5-21(23)28/h3-15H,29H2,1-2H3,(H,32,38)(H,33,34)
InChIKeyLPYHSOZUAHGJQN-UHFFFAOYSA-N
XLogP4.57
TPSA142.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.53
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 3-[5-[3-[amino-[6-(2-fluorophenoxy)-3-pyridinyl]carbamoyl]-1H-indazol-5-yl]-3-pyridinyl]-1,1-dimethylurea?
The IUPAC name of 3-[5-[3-[amino-[6-(2-fluorophenoxy)-3-pyridinyl]carbamoyl]-1H-indazol-5-yl]-3-pyridinyl]-1,1-dimethylurea (CID 89450613) is 3-[5-[3-[amino-[6-(2-fluorophenoxy)-3-pyridinyl]carbamoyl]-1H-indazol-5-yl]-3-pyridinyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[5-[3-[amino-[6-(2-fluorophenoxy)-3-pyridinyl]carbamoyl]-1H-indazol-5-yl]-3-pyridinyl]-1,1-dimethylurea?
The canonical SMILES for 3-[5-[3-[amino-[6-(2-fluorophenoxy)-3-pyridinyl]carbamoyl]-1H-indazol-5-yl]-3-pyridinyl]-1,1-dimethylurea is CN(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(C(=O)N(N)c4ccc(Oc5ccccc5F)nc4)c3c2)c1.
What is the InChIKey of 3-[5-[3-[amino-[6-(2-fluorophenoxy)-3-pyridinyl]carbamoyl]-1H-indazol-5-yl]-3-pyridinyl]-1,1-dimethylurea?
The InChIKey is LPYHSOZUAHGJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN8O3/c1-35(2)27(38)32-18-11-17(13-30-14-18)16-7-9-22-20(12-16)25(34-33-22)26(37)36(29)19-8-10-24(31-15-19)39-23-6-4-3-5-21(23)28/h3-15H,29H2,1-2H3,(H,32,38)(H,33,34).
What are the key properties of 3-[5-[3-[amino-[6-(2-fluorophenoxy)-3-pyridinyl]carbamoyl]-1H-indazol-5-yl]-3-pyridinyl]-1,1-dimethylurea?
3-[5-[3-[amino-[6-(2-fluorophenoxy)-3-pyridinyl]carbamoyl]-1H-indazol-5-yl]-3-pyridinyl]-1,1-dimethylurea has a molecular weight of 526.53 g/mol, XLogP of 4.57, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-[amino-[6-(2-fluorophenoxy)-3-pyridinyl]carbamoyl]-1H-indazol-5-yl]-3-pyridinyl]-1,1-dimethylurea is sourced from PubChem (CID 89450613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).