1-[4-[2-[N-(aminomethylidene)carbamimidoyl]-5-(morpholin-4-ylmethyl)-1H-pyrrol-3-yl]-2,5-difluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea

C25H24F5N7O2 — CID 173497315

IUPAC1-[4-[2-[N-(aminomethylidene)carbamimidoyl]-5-(morpholin-4-ylmethyl)-1H-pyrrol-3-yl]-2,5-difluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILES[H]/N=C(\N=C\N)c1[nH]c(CN2CCOCC2)cc1-c1cc(F)c(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1F
InChIInChI=1S/C25H24F5N7O2/c26-19-11-21(36-24(38)35-15-3-1-2-14(8-15)25(28,29)30)20(27)10-17(19)18-9-16(12-37-4-6-39-7-5-37)34-22(18)23(32)33-13-31/h1-3,8-11,13,34H,4-7,12H2,(H3,31,32,33)(H2,35,36,38)
InChIKeyUJYVMWHFVCJIIX-UHFFFAOYSA-N
MW549.50 g/mol
LogP4.77
Rot. Bonds6

About 1-[4-[2-[N-(aminomethylidene)carbamimidoyl]-5-(morpholin-4-ylmethyl)-1H-pyrrol-3-yl]-2,5-difluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-[2-[N-(aminomethylidene)carbamimidoyl]-5-(morpholin-4-ylmethyl)-1H-pyrrol-3-yl]-2,5-difluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 173497315) has the molecular formula C25H24F5N7O2 and a molecular weight of 549.50 g/mol. Its IUPAC name is 1-[4-[2-[N-(aminomethylidene)carbamimidoyl]-5-(morpholin-4-ylmethyl)-1H-pyrrol-3-yl]-2,5-difluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[2-[N-(aminomethylidene)carbamimidoyl]-5-(morpholin-4-ylmethyl)-1H-pyrrol-3-yl]-2,5-difluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID173497315
Molecular FormulaC25H24F5N7O2
Molecular Weight549.50 g/mol
Exact Mass549.19
IUPAC Name1-[4-[2-[N-(aminomethylidene)carbamimidoyl]-5-(morpholin-4-ylmethyl)-1H-pyrrol-3-yl]-2,5-difluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILES[H]/N=C(\N=C\N)c1[nH]c(CN2CCOCC2)cc1-c1cc(F)c(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1F
InChIInChI=1S/C25H24F5N7O2/c26-19-11-21(36-24(38)35-15-3-1-2-14(8-15)25(28,29)30)20(27)10-17(19)18-9-16(12-37-4-6-39-7-5-37)34-22(18)23(32)33-13-31/h1-3,8-11,13,34H,4-7,12H2,(H3,31,32,33)(H2,35,36,38)
InChIKeyUJYVMWHFVCJIIX-UHFFFAOYSA-N
XLogP4.77
TPSA131.62 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.50
LogP ≤ 54.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-[N-(aminomethylidene)carbamimidoyl]-5-[(3-oxopiperazin-1-yl)methyl]-1H-pyrrol-3-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 173497321
1-[4-[3-amino-7-(morpholin-4-ylmethyl)-1H-indazol-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;toluene
CID 159650775
1-[4-[4-amino-3-methyl-7-(morpholin-4-ylmethyl)-4H-pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,5-difluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 143480286
1-[4-[1-(2-hydroxyethyl)-6-(morpholin-4-ylmethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
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1-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
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1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
1-[4-(1-morpholin-4-ylethenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 158434163
N-(2-morpholin-4-ylethyl)-N'-[3-(trifluoromethyl)phenyl]propanediamide
CID 108944086
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CID 108973686
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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[N-(aminomethylidene)carbamimidoyl]-5-(morpholin-4-ylmethyl)-1H-pyrrol-3-yl]-2,5-difluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[2-[N-(aminomethylidene)carbamimidoyl]-5-(morpholin-4-ylmethyl)-1H-pyrrol-3-yl]-2,5-difluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 173497315) is 1-[4-[2-[N-(aminomethylidene)carbamimidoyl]-5-(morpholin-4-ylmethyl)-1H-pyrrol-3-yl]-2,5-difluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[2-[N-(aminomethylidene)carbamimidoyl]-5-(morpholin-4-ylmethyl)-1H-pyrrol-3-yl]-2,5-difluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[2-[N-(aminomethylidene)carbamimidoyl]-5-(morpholin-4-ylmethyl)-1H-pyrrol-3-yl]-2,5-difluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea is [H]/N=C(\N=C\N)c1[nH]c(CN2CCOCC2)cc1-c1cc(F)c(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1F.
What is the InChIKey of 1-[4-[2-[N-(aminomethylidene)carbamimidoyl]-5-(morpholin-4-ylmethyl)-1H-pyrrol-3-yl]-2,5-difluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is UJYVMWHFVCJIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F5N7O2/c26-19-11-21(36-24(38)35-15-3-1-2-14(8-15)25(28,29)30)20(27)10-17(19)18-9-16(12-37-4-6-39-7-5-37)34-22(18)23(32)33-13-31/h1-3,8-11,13,34H,4-7,12H2,(H3,31,32,33)(H2,35,36,38).
What are the key properties of 1-[4-[2-[N-(aminomethylidene)carbamimidoyl]-5-(morpholin-4-ylmethyl)-1H-pyrrol-3-yl]-2,5-difluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-[2-[N-(aminomethylidene)carbamimidoyl]-5-(morpholin-4-ylmethyl)-1H-pyrrol-3-yl]-2,5-difluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 549.50 g/mol, XLogP of 4.77, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[N-(aminomethylidene)carbamimidoyl]-5-(morpholin-4-ylmethyl)-1H-pyrrol-3-yl]-2,5-difluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 173497315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).