ethyl 2-[6-[[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]carbamoylamino]indazol-1-yl]acetate

C20H20F2N4O4 — CID 95153712

IUPACethyl 2-[6-[[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]carbamoylamino]indazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2ccc(NC(=O)NC[C@@H](O)c3ccc(F)c(F)c3)cc21
InChIInChI=1S/C20H20F2N4O4/c1-2-30-19(28)11-26-17-8-14(5-3-13(17)9-24-26)25-20(29)23-10-18(27)12-4-6-15(21)16(22)7-12/h3-9,18,27H,2,10-11H2,1H3,(H2,23,25,29)/t18-/m1/s1
InChIKeyNHSSOMBJBARERI-GOSISDBHSA-N
MW418.40 g/mol
LogP2.73
Rot. Bonds7

About ethyl 2-[6-[[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]carbamoylamino]indazol-1-yl]acetate

ethyl 2-[6-[[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]carbamoylamino]indazol-1-yl]acetate (PubChem CID 95153712) has the molecular formula C20H20F2N4O4 and a molecular weight of 418.40 g/mol. Its IUPAC name is ethyl 2-[6-[[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]carbamoylamino]indazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]carbamoylamino]indazol-1-yl]acetate
PubChem CID95153712
Molecular FormulaC20H20F2N4O4
Molecular Weight418.40 g/mol
Exact Mass418.15
IUPAC Nameethyl 2-[6-[[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]carbamoylamino]indazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2ccc(NC(=O)NC[C@@H](O)c3ccc(F)c(F)c3)cc21
InChIInChI=1S/C20H20F2N4O4/c1-2-30-19(28)11-26-17-8-14(5-3-13(17)9-24-26)25-20(29)23-10-18(27)12-4-6-15(21)16(22)7-12/h3-9,18,27H,2,10-11H2,1H3,(H2,23,25,29)/t18-/m1/s1
InChIKeyNHSSOMBJBARERI-GOSISDBHSA-N
XLogP2.73
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[6-[[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]carbamoylamino]indazol-1-yl]acetate with MolForge

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Related Compounds

1-(3,4-dichlorophenyl)-3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]urea
CID 42959006
1-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-4-yl)urea
CID 95130185
ethyl 2-[(3,4-difluorophenyl)carbamoylamino]acetate
CID 17174426
1-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-[1-(2-methylpropyl)indol-5-yl]urea
CID 51134217
1-(5-chloro-2-methylphenyl)-3-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]urea
CID 51944865
1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(2,4-dimethylphenyl)urea
CID 51983472
ethyl 2-[(4-fluoro-3-methylphenyl)carbamoylamino]acetate
CID 62813455
ethyl 2-[6-(3,4-difluorophenyl)pyrazolo[4,5-b]pyridin-1-yl]acetate
CID 155389923
1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
CID 94029483
ethyl 2-[(3-fluoro-4-methylphenyl)carbamoylamino]acetate
CID 43385057
ethyl (E)-3-[4-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]carbamoylamino]phenyl]prop-2-enoate
CID 52527461
1-(2-hydroxy-2-naphthalen-2-ylethyl)-3-(1-propylpyrazol-4-yl)urea
CID 111475603

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]carbamoylamino]indazol-1-yl]acetate?
The IUPAC name of ethyl 2-[6-[[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]carbamoylamino]indazol-1-yl]acetate (CID 95153712) is ethyl 2-[6-[[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]carbamoylamino]indazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]carbamoylamino]indazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[6-[[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]carbamoylamino]indazol-1-yl]acetate is CCOC(=O)Cn1ncc2ccc(NC(=O)NC[C@@H](O)c3ccc(F)c(F)c3)cc21.
What is the InChIKey of ethyl 2-[6-[[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]carbamoylamino]indazol-1-yl]acetate?
The InChIKey is NHSSOMBJBARERI-GOSISDBHSA-N. The full InChI is InChI=1S/C20H20F2N4O4/c1-2-30-19(28)11-26-17-8-14(5-3-13(17)9-24-26)25-20(29)23-10-18(27)12-4-6-15(21)16(22)7-12/h3-9,18,27H,2,10-11H2,1H3,(H2,23,25,29)/t18-/m1/s1.
What are the key properties of ethyl 2-[6-[[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]carbamoylamino]indazol-1-yl]acetate?
ethyl 2-[6-[[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]carbamoylamino]indazol-1-yl]acetate has a molecular weight of 418.40 g/mol, XLogP of 2.73, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]carbamoylamino]indazol-1-yl]acetate is sourced from PubChem (CID 95153712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).