1-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-3-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]urea

C23H20FN5O2 — CID 154840697

IUPAC1-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-3-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]urea
SMILESO=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)N[C@@H]1C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C23H20FN5O2/c24-17-9-7-16(8-10-17)19-13-20(19)26-22(30)25-18-5-3-4-15(12-18)14-29-23(31)28-11-2-1-6-21(28)27-29/h1-12,19-20H,13-14H2,(H2,25,26,30)/t19-,20+/m0/s1
InChIKeyADFWSISHUUKKRS-VQTJNVASSA-N
MW417.44 g/mol
LogP3.36
Rot. Bonds5

About 1-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-3-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]urea

1-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-3-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]urea (PubChem CID 154840697) has the molecular formula C23H20FN5O2 and a molecular weight of 417.44 g/mol. Its IUPAC name is 1-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-3-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]urea.

Molecular Properties

Compound Name1-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-3-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]urea
PubChem CID154840697
Molecular FormulaC23H20FN5O2
Molecular Weight417.44 g/mol
Exact Mass417.16
IUPAC Name1-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-3-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]urea
SMILESO=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)N[C@@H]1C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C23H20FN5O2/c24-17-9-7-16(8-10-17)19-13-20(19)26-22(30)25-18-5-3-4-15(12-18)14-29-23(31)28-11-2-1-6-21(28)27-29/h1-12,19-20H,13-14H2,(H2,25,26,30)/t19-,20+/m0/s1
InChIKeyADFWSISHUUKKRS-VQTJNVASSA-N
XLogP3.36
TPSA80.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-3-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]urea?
The IUPAC name of 1-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-3-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]urea (CID 154840697) is 1-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-3-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]urea.
What is the SMILES notation for 1-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-3-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]urea?
The canonical SMILES for 1-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-3-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]urea is O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)N[C@@H]1C[C@H]1c1ccc(F)cc1.
What is the InChIKey of 1-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-3-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]urea?
The InChIKey is ADFWSISHUUKKRS-VQTJNVASSA-N. The full InChI is InChI=1S/C23H20FN5O2/c24-17-9-7-16(8-10-17)19-13-20(19)26-22(30)25-18-5-3-4-15(12-18)14-29-23(31)28-11-2-1-6-21(28)27-29/h1-12,19-20H,13-14H2,(H2,25,26,30)/t19-,20+/m0/s1.
What are the key properties of 1-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-3-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]urea?
1-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-3-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]urea has a molecular weight of 417.44 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-3-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]urea is sourced from PubChem (CID 154840697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).