1-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-(2-morpholin-4-ylethyl)-1-phenylurea

C24H26F3N5O2 — CID 171831879

IUPAC1-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-(2-morpholin-4-ylethyl)-1-phenylurea
SMILESO=C(NCCN1CCOCC1)N(Cc1ccc(C2=NN=C(C(F)F)C2)cc1F)c1ccccc1
InChIInChI=1S/C24H26F3N5O2/c25-20-14-17(21-15-22(23(26)27)30-29-21)6-7-18(20)16-32(19-4-2-1-3-5-19)24(33)28-8-9-31-10-12-34-13-11-31/h1-7,14,23H,8-13,15-16H2,(H,28,33)
InChIKeyXRCGEADSQKMUMQ-UHFFFAOYSA-N
MW473.50 g/mol
LogP3.69
Rot. Bonds8

About 1-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-(2-morpholin-4-ylethyl)-1-phenylurea

1-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-(2-morpholin-4-ylethyl)-1-phenylurea (PubChem CID 171831879) has the molecular formula C24H26F3N5O2 and a molecular weight of 473.50 g/mol. Its IUPAC name is 1-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-(2-morpholin-4-ylethyl)-1-phenylurea.

Molecular Properties

Compound Name1-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-(2-morpholin-4-ylethyl)-1-phenylurea
PubChem CID171831879
Molecular FormulaC24H26F3N5O2
Molecular Weight473.50 g/mol
Exact Mass473.20
IUPAC Name1-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-(2-morpholin-4-ylethyl)-1-phenylurea
SMILESO=C(NCCN1CCOCC1)N(Cc1ccc(C2=NN=C(C(F)F)C2)cc1F)c1ccccc1
InChIInChI=1S/C24H26F3N5O2/c25-20-14-17(21-15-22(23(26)27)30-29-21)6-7-18(20)16-32(19-4-2-1-3-5-19)24(33)28-8-9-31-10-12-34-13-11-31/h1-7,14,23H,8-13,15-16H2,(H,28,33)
InChIKeyXRCGEADSQKMUMQ-UHFFFAOYSA-N
XLogP3.69
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(4-Carbamimidoyl-phenyl)-ureido]-N-[1-(4-morpholin-4-yl-3-trifluoromethyl-phenyl)-ethyl]-acetamide
CID 44347950
N-(4-fluorophenyl)-5-(4-methylphenyl)-5-(2-morpholin-4-ylethyl)-3-phenyl-4H-pyrazole-1-carboxamide
CID 134135105
1-(2-Fluorobenzyl)-1-[3-(morpholin-4-yl)propyl]-3-phenylurea
CID 664539
N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)morpholine-4-carboxamide
CID 10248203
1-(2-Fluorobenzyl)-1-[2-(morpholin-4-yl)ethyl]-3-phenylurea
CID 664822
1-(1-Morpholin-4-yl-1-phenylpropan-2-yl)-3-phenylurea
CID 4236296
N-methyl-2-[5-(morpholin-4-ylmethyl)-2-oxo-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3H-1,4-benzodiazepin-1-yl]-N-phenylacetamide
CID 23373645
1-[2-(4-Fluorophenyl)-2-morpholin-4-ylethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 4588068
1-(2-fluorophenyl)-3-[(3S)-1-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 16125254
1-(2-(4-Fluorophenyl)-2-morpholinoethyl)-3-(m-tolyl)urea
CID 18589043
1-(2,5-difluorophenyl)-3-(2-(6-oxo-3-(p-tolyl)pyridazin-1(6H)-yl)ethyl)urea
CID 25815917
2-[3-[(4-fluorophenyl)carbamoylamino]-5-(morpholin-4-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-methyl-N-phenylacetamide
CID 44211903

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-(2-morpholin-4-ylethyl)-1-phenylurea?
The IUPAC name of 1-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-(2-morpholin-4-ylethyl)-1-phenylurea (CID 171831879) is 1-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-(2-morpholin-4-ylethyl)-1-phenylurea.
What is the SMILES notation for 1-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-(2-morpholin-4-ylethyl)-1-phenylurea?
The canonical SMILES for 1-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-(2-morpholin-4-ylethyl)-1-phenylurea is O=C(NCCN1CCOCC1)N(Cc1ccc(C2=NN=C(C(F)F)C2)cc1F)c1ccccc1.
What is the InChIKey of 1-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-(2-morpholin-4-ylethyl)-1-phenylurea?
The InChIKey is XRCGEADSQKMUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O2/c25-20-14-17(21-15-22(23(26)27)30-29-21)6-7-18(20)16-32(19-4-2-1-3-5-19)24(33)28-8-9-31-10-12-34-13-11-31/h1-7,14,23H,8-13,15-16H2,(H,28,33).
What are the key properties of 1-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-(2-morpholin-4-ylethyl)-1-phenylurea?
1-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-(2-morpholin-4-ylethyl)-1-phenylurea has a molecular weight of 473.50 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-(2-morpholin-4-ylethyl)-1-phenylurea is sourced from PubChem (CID 171831879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).