1-[(1S,3R)-3-(3-fluorophenyl)cyclopentyl]-3-(1-methylindazol-4-yl)urea

C20H21FN4O — CID 66550281

IUPAC1-[(1S,3R)-3-(3-fluorophenyl)cyclopentyl]-3-(1-methylindazol-4-yl)urea
SMILESCn1ncc2c(NC(=O)N[C@H]3CC[C@@H](c4cccc(F)c4)C3)cccc21
InChIInChI=1S/C20H21FN4O/c1-25-19-7-3-6-18(17(19)12-22-25)24-20(26)23-16-9-8-14(11-16)13-4-2-5-15(21)10-13/h2-7,10,12,14,16H,8-9,11H2,1H3,(H2,23,24,26)/t14-,16+/m1/s1
InChIKeyVWPBEOFJNRTTPX-ZBFHGGJFSA-N
MW352.41 g/mol
LogP4.17
Rot. Bonds3

About 1-[(1S,3R)-3-(3-fluorophenyl)cyclopentyl]-3-(1-methylindazol-4-yl)urea

1-[(1S,3R)-3-(3-fluorophenyl)cyclopentyl]-3-(1-methylindazol-4-yl)urea (PubChem CID 66550281) has the molecular formula C20H21FN4O and a molecular weight of 352.41 g/mol. Its IUPAC name is 1-[(1S,3R)-3-(3-fluorophenyl)cyclopentyl]-3-(1-methylindazol-4-yl)urea.

Molecular Properties

Compound Name1-[(1S,3R)-3-(3-fluorophenyl)cyclopentyl]-3-(1-methylindazol-4-yl)urea
PubChem CID66550281
Molecular FormulaC20H21FN4O
Molecular Weight352.41 g/mol
Exact Mass352.17
IUPAC Name1-[(1S,3R)-3-(3-fluorophenyl)cyclopentyl]-3-(1-methylindazol-4-yl)urea
SMILESCn1ncc2c(NC(=O)N[C@H]3CC[C@@H](c4cccc(F)c4)C3)cccc21
InChIInChI=1S/C20H21FN4O/c1-25-19-7-3-6-18(17(19)12-22-25)24-20(26)23-16-9-8-14(11-16)13-4-2-5-15(21)10-13/h2-7,10,12,14,16H,8-9,11H2,1H3,(H2,23,24,26)/t14-,16+/m1/s1
InChIKeyVWPBEOFJNRTTPX-ZBFHGGJFSA-N
XLogP4.17
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-3-(3-fluorophenyl)cyclopentyl]-3-(1-methylindazol-4-yl)urea?
The IUPAC name of 1-[(1S,3R)-3-(3-fluorophenyl)cyclopentyl]-3-(1-methylindazol-4-yl)urea (CID 66550281) is 1-[(1S,3R)-3-(3-fluorophenyl)cyclopentyl]-3-(1-methylindazol-4-yl)urea.
What is the SMILES notation for 1-[(1S,3R)-3-(3-fluorophenyl)cyclopentyl]-3-(1-methylindazol-4-yl)urea?
The canonical SMILES for 1-[(1S,3R)-3-(3-fluorophenyl)cyclopentyl]-3-(1-methylindazol-4-yl)urea is Cn1ncc2c(NC(=O)N[C@H]3CC[C@@H](c4cccc(F)c4)C3)cccc21.
What is the InChIKey of 1-[(1S,3R)-3-(3-fluorophenyl)cyclopentyl]-3-(1-methylindazol-4-yl)urea?
The InChIKey is VWPBEOFJNRTTPX-ZBFHGGJFSA-N. The full InChI is InChI=1S/C20H21FN4O/c1-25-19-7-3-6-18(17(19)12-22-25)24-20(26)23-16-9-8-14(11-16)13-4-2-5-15(21)10-13/h2-7,10,12,14,16H,8-9,11H2,1H3,(H2,23,24,26)/t14-,16+/m1/s1.
What are the key properties of 1-[(1S,3R)-3-(3-fluorophenyl)cyclopentyl]-3-(1-methylindazol-4-yl)urea?
1-[(1S,3R)-3-(3-fluorophenyl)cyclopentyl]-3-(1-methylindazol-4-yl)urea has a molecular weight of 352.41 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R)-3-(3-fluorophenyl)cyclopentyl]-3-(1-methylindazol-4-yl)urea is sourced from PubChem (CID 66550281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).