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

C23H26F2N6O2 — CID 66927938

IUPAC1-(2,4-difluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethylamino)phenyl]urea
SMILESCn1nccc1-c1cc(NC(=O)Nc2ccc(F)cc2F)ccc1NCCN1CCOCC1
InChIInChI=1S/C23H26F2N6O2/c1-30-22(6-7-27-30)18-15-17(28-23(32)29-21-4-2-16(24)14-19(21)25)3-5-20(18)26-8-9-31-10-12-33-13-11-31/h2-7,14-15,26H,8-13H2,1H3,(H2,28,29,32)
InChIKeyRIVWHKNHVCFLEE-UHFFFAOYSA-N
MW456.50 g/mol
LogP3.75
Rot. Bonds7

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

1-(2,4-difluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethylamino)phenyl]urea (PubChem CID 66927938) has the molecular formula C23H26F2N6O2 and a molecular weight of 456.50 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethylamino)phenyl]urea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethylamino)phenyl]urea
PubChem CID66927938
Molecular FormulaC23H26F2N6O2
Molecular Weight456.50 g/mol
Exact Mass456.21
IUPAC Name1-(2,4-difluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethylamino)phenyl]urea
SMILESCn1nccc1-c1cc(NC(=O)Nc2ccc(F)cc2F)ccc1NCCN1CCOCC1
InChIInChI=1S/C23H26F2N6O2/c1-30-22(6-7-27-30)18-15-17(28-23(32)29-21-4-2-16(24)14-19(21)25)3-5-20(18)26-8-9-31-10-12-33-13-11-31/h2-7,14-15,26H,8-13H2,1H3,(H2,28,29,32)
InChIKeyRIVWHKNHVCFLEE-UHFFFAOYSA-N
XLogP3.75
TPSA83.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethylamino)phenyl]urea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethylamino)phenyl]urea (CID 66927938) is 1-(2,4-difluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethylamino)phenyl]urea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethylamino)phenyl]urea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethylamino)phenyl]urea is Cn1nccc1-c1cc(NC(=O)Nc2ccc(F)cc2F)ccc1NCCN1CCOCC1.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethylamino)phenyl]urea?
The InChIKey is RIVWHKNHVCFLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N6O2/c1-30-22(6-7-27-30)18-15-17(28-23(32)29-21-4-2-16(24)14-19(21)25)3-5-20(18)26-8-9-31-10-12-33-13-11-31/h2-7,14-15,26H,8-13H2,1H3,(H2,28,29,32).
What are the key properties of 1-(2,4-difluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethylamino)phenyl]urea?
1-(2,4-difluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethylamino)phenyl]urea has a molecular weight of 456.50 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethylamino)phenyl]urea is sourced from PubChem (CID 66927938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).