1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-3-(1-methylindazol-4-yl)urea

C20H22FN5O — CID 22337679

IUPAC1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-3-(1-methylindazol-4-yl)urea
SMILESCn1ncc2c(NC(=O)NCc3ccc(N4CCCC4)c(F)c3)cccc21
InChIInChI=1S/C20H22FN5O/c1-25-18-6-4-5-17(15(18)13-23-25)24-20(27)22-12-14-7-8-19(16(21)11-14)26-9-2-3-10-26/h4-8,11,13H,2-3,9-10,12H2,1H3,(H2,22,24,27)
InChIKeyPHDDMLICGFBPFD-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.63
Rot. Bonds4

About 1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-3-(1-methylindazol-4-yl)urea

1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-3-(1-methylindazol-4-yl)urea (PubChem CID 22337679) has the molecular formula C20H22FN5O and a molecular weight of 367.43 g/mol. Its IUPAC name is 1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-3-(1-methylindazol-4-yl)urea.

Molecular Properties

Compound Name1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-3-(1-methylindazol-4-yl)urea
PubChem CID22337679
Molecular FormulaC20H22FN5O
Molecular Weight367.43 g/mol
Exact Mass367.18
IUPAC Name1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-3-(1-methylindazol-4-yl)urea
SMILESCn1ncc2c(NC(=O)NCc3ccc(N4CCCC4)c(F)c3)cccc21
InChIInChI=1S/C20H22FN5O/c1-25-18-6-4-5-17(15(18)13-23-25)24-20(27)22-12-14-7-8-19(16(21)11-14)26-9-2-3-10-26/h4-8,11,13H,2-3,9-10,12H2,1H3,(H2,22,24,27)
InChIKeyPHDDMLICGFBPFD-UHFFFAOYSA-N
XLogP3.63
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-3-(1-methylindazol-4-yl)urea?
The IUPAC name of 1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-3-(1-methylindazol-4-yl)urea (CID 22337679) is 1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-3-(1-methylindazol-4-yl)urea.
What is the SMILES notation for 1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-3-(1-methylindazol-4-yl)urea?
The canonical SMILES for 1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-3-(1-methylindazol-4-yl)urea is Cn1ncc2c(NC(=O)NCc3ccc(N4CCCC4)c(F)c3)cccc21.
What is the InChIKey of 1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-3-(1-methylindazol-4-yl)urea?
The InChIKey is PHDDMLICGFBPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O/c1-25-18-6-4-5-17(15(18)13-23-25)24-20(27)22-12-14-7-8-19(16(21)11-14)26-9-2-3-10-26/h4-8,11,13H,2-3,9-10,12H2,1H3,(H2,22,24,27).
What are the key properties of 1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-3-(1-methylindazol-4-yl)urea?
1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-3-(1-methylindazol-4-yl)urea has a molecular weight of 367.43 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-3-(1-methylindazol-4-yl)urea is sourced from PubChem (CID 22337679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).