methyl 4-[5-fluoro-2-[(4-hydroxycyclohexyl)amino]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C20H26FN3O5 — CID 168562569

IUPACmethyl 4-[5-fluoro-2-[(4-hydroxycyclohexyl)amino]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cc(F)ccc2NC2CCC(O)CC2)C(=O)N(CCO)C1
InChIInChI=1S/C20H26FN3O5/c1-29-20(28)15-11-24(8-9-25)19(27)18(15)23-17-10-12(21)2-7-16(17)22-13-3-5-14(26)6-4-13/h2,7,10,13-14,22-23,25-26H,3-6,8-9,11H2,1H3
InChIKeyJRBFEGYFDNUJRG-UHFFFAOYSA-N
MW407.44 g/mol
LogP1.21
Rot. Bonds7

About methyl 4-[5-fluoro-2-[(4-hydroxycyclohexyl)amino]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-[5-fluoro-2-[(4-hydroxycyclohexyl)amino]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168562569) has the molecular formula C20H26FN3O5 and a molecular weight of 407.44 g/mol. Its IUPAC name is methyl 4-[5-fluoro-2-[(4-hydroxycyclohexyl)amino]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-fluoro-2-[(4-hydroxycyclohexyl)amino]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168562569
Molecular FormulaC20H26FN3O5
Molecular Weight407.44 g/mol
Exact Mass407.19
IUPAC Namemethyl 4-[5-fluoro-2-[(4-hydroxycyclohexyl)amino]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cc(F)ccc2NC2CCC(O)CC2)C(=O)N(CCO)C1
InChIInChI=1S/C20H26FN3O5/c1-29-20(28)15-11-24(8-9-25)19(27)18(15)23-17-10-12(21)2-7-16(17)22-13-3-5-14(26)6-4-13/h2,7,10,13-14,22-23,25-26H,3-6,8-9,11H2,1H3
InChIKeyJRBFEGYFDNUJRG-UHFFFAOYSA-N
XLogP1.21
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl 4-[5-fluoro-2-[(4-hydroxycyclohexyl)amino]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 4-[2-(ethylamino)-5-fluoroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562527
methyl 4-(4-fluoro-2-methoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565157
methyl 4-(5-fluoro-2-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560918
methyl 4-[5-fluoro-2-(methanesulfonamido)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561147
tert-butyl 4-[4-fluoro-2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]piperidine-1-carboxylate
CID 168564171
methyl 4-(4-fluoro-2-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560917
methyl 4-(3-fluoro-2,4-dimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562770
methyl 4-(2-bromo-3,5-difluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562341
methyl 4-(2-hydroxy-3,4-dimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565831
methyl 1-(2-hydroxyethyl)-4-[2-methoxy-4-(trifluoromethoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565282
methyl 4-(2-fluoro-4-methylsulfonylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561461
methyl 4-[2-(cyclopropylmethylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563045

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-fluoro-2-[(4-hydroxycyclohexyl)amino]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[5-fluoro-2-[(4-hydroxycyclohexyl)amino]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168562569) is methyl 4-[5-fluoro-2-[(4-hydroxycyclohexyl)amino]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[5-fluoro-2-[(4-hydroxycyclohexyl)amino]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[5-fluoro-2-[(4-hydroxycyclohexyl)amino]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2cc(F)ccc2NC2CCC(O)CC2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-[5-fluoro-2-[(4-hydroxycyclohexyl)amino]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is JRBFEGYFDNUJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O5/c1-29-20(28)15-11-24(8-9-25)19(27)18(15)23-17-10-12(21)2-7-16(17)22-13-3-5-14(26)6-4-13/h2,7,10,13-14,22-23,25-26H,3-6,8-9,11H2,1H3.
What are the key properties of methyl 4-[5-fluoro-2-[(4-hydroxycyclohexyl)amino]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-[5-fluoro-2-[(4-hydroxycyclohexyl)amino]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 407.44 g/mol, XLogP of 1.21, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-fluoro-2-[(4-hydroxycyclohexyl)amino]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168562569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).