1-(2,4-difluorophenyl)-3-[4-[ethyl(morpholin-4-yl)amino]-3-(2-methylpyrazol-3-yl)phenyl]urea

C23H26F2N6O2 — CID 91229248

IUPAC1-(2,4-difluorophenyl)-3-[4-[ethyl(morpholin-4-yl)amino]-3-(2-methylpyrazol-3-yl)phenyl]urea
SMILESCCN(c1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1ccnn1C)N1CCOCC1
InChIInChI=1S/C23H26F2N6O2/c1-3-31(30-10-12-33-13-11-30)22-7-5-17(15-18(22)21-8-9-26-29(21)2)27-23(32)28-20-6-4-16(24)14-19(20)25/h4-9,14-15H,3,10-13H2,1-2H3,(H2,27,28,32)
InChIKeyNZHHFYGWQSSDOY-UHFFFAOYSA-N
MW456.50 g/mol
LogP4.08
Rot. Bonds6

About 1-(2,4-difluorophenyl)-3-[4-[ethyl(morpholin-4-yl)amino]-3-(2-methylpyrazol-3-yl)phenyl]urea

1-(2,4-difluorophenyl)-3-[4-[ethyl(morpholin-4-yl)amino]-3-(2-methylpyrazol-3-yl)phenyl]urea (PubChem CID 91229248) has the molecular formula C23H26F2N6O2 and a molecular weight of 456.50 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[4-[ethyl(morpholin-4-yl)amino]-3-(2-methylpyrazol-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[4-[ethyl(morpholin-4-yl)amino]-3-(2-methylpyrazol-3-yl)phenyl]urea
PubChem CID91229248
Molecular FormulaC23H26F2N6O2
Molecular Weight456.50 g/mol
Exact Mass456.21
IUPAC Name1-(2,4-difluorophenyl)-3-[4-[ethyl(morpholin-4-yl)amino]-3-(2-methylpyrazol-3-yl)phenyl]urea
SMILESCCN(c1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1ccnn1C)N1CCOCC1
InChIInChI=1S/C23H26F2N6O2/c1-3-31(30-10-12-33-13-11-30)22-7-5-17(15-18(22)21-8-9-26-29(21)2)27-23(32)28-20-6-4-16(24)14-19(20)25/h4-9,14-15H,3,10-13H2,1-2H3,(H2,27,28,32)
InChIKeyNZHHFYGWQSSDOY-UHFFFAOYSA-N
XLogP4.08
TPSA74.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[4-[ethyl(morpholin-4-yl)amino]-3-(2-methylpyrazol-3-yl)phenyl]urea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[4-[ethyl(morpholin-4-yl)amino]-3-(2-methylpyrazol-3-yl)phenyl]urea (CID 91229248) is 1-(2,4-difluorophenyl)-3-[4-[ethyl(morpholin-4-yl)amino]-3-(2-methylpyrazol-3-yl)phenyl]urea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[4-[ethyl(morpholin-4-yl)amino]-3-(2-methylpyrazol-3-yl)phenyl]urea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[4-[ethyl(morpholin-4-yl)amino]-3-(2-methylpyrazol-3-yl)phenyl]urea is CCN(c1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1ccnn1C)N1CCOCC1.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[4-[ethyl(morpholin-4-yl)amino]-3-(2-methylpyrazol-3-yl)phenyl]urea?
The InChIKey is NZHHFYGWQSSDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N6O2/c1-3-31(30-10-12-33-13-11-30)22-7-5-17(15-18(22)21-8-9-26-29(21)2)27-23(32)28-20-6-4-16(24)14-19(20)25/h4-9,14-15H,3,10-13H2,1-2H3,(H2,27,28,32).
What are the key properties of 1-(2,4-difluorophenyl)-3-[4-[ethyl(morpholin-4-yl)amino]-3-(2-methylpyrazol-3-yl)phenyl]urea?
1-(2,4-difluorophenyl)-3-[4-[ethyl(morpholin-4-yl)amino]-3-(2-methylpyrazol-3-yl)phenyl]urea has a molecular weight of 456.50 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[4-[ethyl(morpholin-4-yl)amino]-3-(2-methylpyrazol-3-yl)phenyl]urea is sourced from PubChem (CID 91229248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).