(1S)-8-N-[(2,4-difluorophenyl)methyl]-1-(ethylamino)-6-hydroxy-5-N,5-N-dimethyl-7-oxo-2,3-dihydro-1H-indolizine-5,8-dicarboxamide

C21H24F2N4O4 — CID 166978687

IUPAC(1S)-8-N-[(2,4-difluorophenyl)methyl]-1-(ethylamino)-6-hydroxy-5-N,5-N-dimethyl-7-oxo-2,3-dihydro-1H-indolizine-5,8-dicarboxamide
SMILESCCN[C@H]1CCn2c(C(=O)N(C)C)c(O)c(=O)c(C(=O)NCc3ccc(F)cc3F)c21
InChIInChI=1S/C21H24F2N4O4/c1-4-24-14-7-8-27-16(14)15(18(28)19(29)17(27)21(31)26(2)3)20(30)25-10-11-5-6-12(22)9-13(11)23/h5-6,9,14,24,29H,4,7-8,10H2,1-3H3,(H,25,30)/t14-/m0/s1
InChIKeySBOSWKDUBAYKIW-AWEZNQCLSA-N
MW434.44 g/mol
LogP1.52
Rot. Bonds6

About (1S)-8-N-[(2,4-difluorophenyl)methyl]-1-(ethylamino)-6-hydroxy-5-N,5-N-dimethyl-7-oxo-2,3-dihydro-1H-indolizine-5,8-dicarboxamide

(1S)-8-N-[(2,4-difluorophenyl)methyl]-1-(ethylamino)-6-hydroxy-5-N,5-N-dimethyl-7-oxo-2,3-dihydro-1H-indolizine-5,8-dicarboxamide (PubChem CID 166978687) has the molecular formula C21H24F2N4O4 and a molecular weight of 434.44 g/mol. Its IUPAC name is (1S)-8-N-[(2,4-difluorophenyl)methyl]-1-(ethylamino)-6-hydroxy-5-N,5-N-dimethyl-7-oxo-2,3-dihydro-1H-indolizine-5,8-dicarboxamide.

Molecular Properties

Compound Name(1S)-8-N-[(2,4-difluorophenyl)methyl]-1-(ethylamino)-6-hydroxy-5-N,5-N-dimethyl-7-oxo-2,3-dihydro-1H-indolizine-5,8-dicarboxamide
PubChem CID166978687
Molecular FormulaC21H24F2N4O4
Molecular Weight434.44 g/mol
Exact Mass434.18
IUPAC Name(1S)-8-N-[(2,4-difluorophenyl)methyl]-1-(ethylamino)-6-hydroxy-5-N,5-N-dimethyl-7-oxo-2,3-dihydro-1H-indolizine-5,8-dicarboxamide
SMILESCCN[C@H]1CCn2c(C(=O)N(C)C)c(O)c(=O)c(C(=O)NCc3ccc(F)cc3F)c21
InChIInChI=1S/C21H24F2N4O4/c1-4-24-14-7-8-27-16(14)15(18(28)19(29)17(27)21(31)26(2)3)20(30)25-10-11-5-6-12(22)9-13(11)23/h5-6,9,14,24,29H,4,7-8,10H2,1-3H3,(H,25,30)/t14-/m0/s1
InChIKeySBOSWKDUBAYKIW-AWEZNQCLSA-N
XLogP1.52
TPSA103.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(1S,3R)-N-[(2,4-difluorophenyl)methyl]-5-formyl-6-hydroxy-1,3-dimethyl-7-oxo-2,3-dihydro-1H-indolizine-8-carboxamide
CID 137205701
(1R,3S)-N-[(2,4-difluorophenyl)methyl]-1-(ethylaminomethyl)-5-formyl-6-hydroxy-3-methyl-7-oxo-2,3-dihydro-1H-indolizine-8-carboxamide
CID 137205695
(2S)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-2-(methylamino)-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 134414711
(1S,3R)-1-amino-N-[(2,4-difluorophenyl)methyl]-5-formyl-6-hydroxy-3-methyl-7-oxo-2,3-dihydro-1H-indolizine-8-carboxamide
CID 137205704
(2R,4S)-2-acetamido-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2S,4S)-2-acetamido-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 158411873
(2R)-N-[(2,4-difluorophenyl)methyl]-9-[1-[[(2S)-11-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-dien-2-yl]amino]ethoxy]-2-(ethylamino)-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 134414790
(2R)-N-[(2,4-difluorophenyl)methyl]-2,6-diethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 157472645
N-[(2,4-difluorophenyl)methyl]-2-hydrazinyl-9-hydroxy-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 146205867
(1R,2R)-N-[(2,4-difluorophenyl)methyl]-15-(ethylamino)-11-methoxy-9,12-dioxo-3-oxa-8,17-diazapentacyclo[8.6.1.14,7.02,8.014,17]octadeca-10,13-diene-13-carboxamide
CID 146182449
(2R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-propyl-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 158231206
(4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;ethane
CID 145346453
(1R,3S)-N-[(2,4-difluorophenyl)methyl]-3,7-dihydroxy-6,9-dioxo-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide
CID 156840958

Frequently Asked Questions

What is the IUPAC name of (1S)-8-N-[(2,4-difluorophenyl)methyl]-1-(ethylamino)-6-hydroxy-5-N,5-N-dimethyl-7-oxo-2,3-dihydro-1H-indolizine-5,8-dicarboxamide?
The IUPAC name of (1S)-8-N-[(2,4-difluorophenyl)methyl]-1-(ethylamino)-6-hydroxy-5-N,5-N-dimethyl-7-oxo-2,3-dihydro-1H-indolizine-5,8-dicarboxamide (CID 166978687) is (1S)-8-N-[(2,4-difluorophenyl)methyl]-1-(ethylamino)-6-hydroxy-5-N,5-N-dimethyl-7-oxo-2,3-dihydro-1H-indolizine-5,8-dicarboxamide.
What is the SMILES notation for (1S)-8-N-[(2,4-difluorophenyl)methyl]-1-(ethylamino)-6-hydroxy-5-N,5-N-dimethyl-7-oxo-2,3-dihydro-1H-indolizine-5,8-dicarboxamide?
The canonical SMILES for (1S)-8-N-[(2,4-difluorophenyl)methyl]-1-(ethylamino)-6-hydroxy-5-N,5-N-dimethyl-7-oxo-2,3-dihydro-1H-indolizine-5,8-dicarboxamide is CCN[C@H]1CCn2c(C(=O)N(C)C)c(O)c(=O)c(C(=O)NCc3ccc(F)cc3F)c21.
What is the InChIKey of (1S)-8-N-[(2,4-difluorophenyl)methyl]-1-(ethylamino)-6-hydroxy-5-N,5-N-dimethyl-7-oxo-2,3-dihydro-1H-indolizine-5,8-dicarboxamide?
The InChIKey is SBOSWKDUBAYKIW-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24F2N4O4/c1-4-24-14-7-8-27-16(14)15(18(28)19(29)17(27)21(31)26(2)3)20(30)25-10-11-5-6-12(22)9-13(11)23/h5-6,9,14,24,29H,4,7-8,10H2,1-3H3,(H,25,30)/t14-/m0/s1.
What are the key properties of (1S)-8-N-[(2,4-difluorophenyl)methyl]-1-(ethylamino)-6-hydroxy-5-N,5-N-dimethyl-7-oxo-2,3-dihydro-1H-indolizine-5,8-dicarboxamide?
(1S)-8-N-[(2,4-difluorophenyl)methyl]-1-(ethylamino)-6-hydroxy-5-N,5-N-dimethyl-7-oxo-2,3-dihydro-1H-indolizine-5,8-dicarboxamide has a molecular weight of 434.44 g/mol, XLogP of 1.52, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-8-N-[(2,4-difluorophenyl)methyl]-1-(ethylamino)-6-hydroxy-5-N,5-N-dimethyl-7-oxo-2,3-dihydro-1H-indolizine-5,8-dicarboxamide is sourced from PubChem (CID 166978687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).