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

C25H23F5N8O2 — CID 173497321

IUPAC1-[4-[2-[N-(aminomethylidene)carbamimidoyl]-5-[(3-oxopiperazin-1-yl)methyl]-1H-pyrrol-3-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILES[H]/N=C(\N=C\N)c1[nH]c(CN2CCNC(=O)C2)cc1-c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)c(F)c1
InChIInChI=1S/C25H23F5N8O2/c26-17-3-2-14(25(28,29)30)8-20(17)37-24(40)36-19-4-1-13(7-18(19)27)16-9-15(35-22(16)23(32)34-12-31)10-38-6-5-33-21(39)11-38/h1-4,7-9,12,35H,5-6,10-11H2,(H,33,39)(H3,31,32,34)(H2,36,37,40)
InChIKeyBEFNFLBLNZIVNS-UHFFFAOYSA-N
MW562.50 g/mol
LogP3.87
Rot. Bonds6

About 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

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 (PubChem CID 173497321) has the molecular formula C25H23F5N8O2 and a molecular weight of 562.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[4-[2-[N-(aminomethylidene)carbamimidoyl]-5-[(3-oxopiperazin-1-yl)methyl]-1H-pyrrol-3-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID173497321
Molecular FormulaC25H23F5N8O2
Molecular Weight562.50 g/mol
Exact Mass562.19
IUPAC Name1-[4-[2-[N-(aminomethylidene)carbamimidoyl]-5-[(3-oxopiperazin-1-yl)methyl]-1H-pyrrol-3-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILES[H]/N=C(\N=C\N)c1[nH]c(CN2CCNC(=O)C2)cc1-c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)c(F)c1
InChIInChI=1S/C25H23F5N8O2/c26-17-3-2-14(25(28,29)30)8-20(17)37-24(40)36-19-4-1-13(7-18(19)27)16-9-15(35-22(16)23(32)34-12-31)10-38-6-5-33-21(39)11-38/h1-4,7-9,12,35H,5-6,10-11H2,(H,33,39)(H3,31,32,34)(H2,36,37,40)
InChIKeyBEFNFLBLNZIVNS-UHFFFAOYSA-N
XLogP3.87
TPSA151.49 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.50
LogP ≤ 53.87
H-Bond Donors ≤ 56
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-(morpholin-4-ylmethyl)-1H-pyrrol-3-yl]-2,5-difluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 173497315
1-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 59231938
1-[4-[3-amino-1-(morpholin-2-ylmethyl)pyrrol-2-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 69288341
(Z)-3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enamide
CID 78427114
3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enamide
CID 123142884
N-(5-amino-2-fluorophenyl)-3-(3-oxopiperazin-1-yl)propanamide
CID 16779095
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea
CID 141154356
3-[(3-oxopiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 23120795
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[(3R)-pyrrolidin-3-yl]urea
CID 74233216
2-(3-oxopiperazin-1-yl)-N-(2,3,4-trifluorophenyl)acetamide
CID 2656976
ethyl N-[2-(3-oxopiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamate
CID 158965485
1-[4-[4-amino-7-(morpholin-4-ylmethyl)-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 143480302

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\N=C\N)c1[nH]c(CN2CCNC(=O)C2)cc1-c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)c(F)c1.
What is the InChIKey of 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?
The InChIKey is BEFNFLBLNZIVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F5N8O2/c26-17-3-2-14(25(28,29)30)8-20(17)37-24(40)36-19-4-1-13(7-18(19)27)16-9-15(35-22(16)23(32)34-12-31)10-38-6-5-33-21(39)11-38/h1-4,7-9,12,35H,5-6,10-11H2,(H,33,39)(H3,31,32,34)(H2,36,37,40).
What are the key properties of 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?
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 has a molecular weight of 562.50 g/mol, XLogP of 3.87, 6 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 173497321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).