ethyl 2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]acetate

C21H24F3N3O4 — CID 23000614

IUPACethyl 2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1ccnc(N(CC(F)(F)c2ccccn2)C(=O)OC(C)(C)C)c1F
InChIInChI=1S/C21H24F3N3O4/c1-5-30-16(28)12-14-9-11-26-18(17(14)22)27(19(29)31-20(2,3)4)13-21(23,24)15-8-6-7-10-25-15/h6-11H,5,12-13H2,1-4H3
InChIKeyJQHMOJWQRPBIAF-UHFFFAOYSA-N
MW439.43 g/mol
LogP4.25
Rot. Bonds7

About ethyl 2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]acetate

ethyl 2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]acetate (PubChem CID 23000614) has the molecular formula C21H24F3N3O4 and a molecular weight of 439.43 g/mol. Its IUPAC name is ethyl 2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]acetate
PubChem CID23000614
Molecular FormulaC21H24F3N3O4
Molecular Weight439.43 g/mol
Exact Mass439.17
IUPAC Nameethyl 2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1ccnc(N(CC(F)(F)c2ccccn2)C(=O)OC(C)(C)C)c1F
InChIInChI=1S/C21H24F3N3O4/c1-5-30-16(28)12-14-9-11-26-18(17(14)22)27(19(29)31-20(2,3)4)13-21(23,24)15-8-6-7-10-25-15/h6-11H,5,12-13H2,1-4H3
InChIKeyJQHMOJWQRPBIAF-UHFFFAOYSA-N
XLogP4.25
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

(5-Formyl-pyridin-2-yl)-(6-trifluoromethyl-pyridin-3-ylmethyl)-carbamic acid tert-butyl ester
CID 57963052
(6-Ethoxy-6-oxohexyl) 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 6736749
Ethyl 1-{1-[(4-fluorophenyl)methyl]-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carbonyl}piperidine-3-carboxylate
CID 43996058
Ethyl(3-chloro-6-{[2,2-difluoro-2-(2-pyridinyl)ethyl]amino}-2,5-difluoro-4-pyridinyl)acetate
CID 23000565
Ethyl(2-{(tert-butoxycarbonyl)[2,2-difluoro-2-(2-pyridinyl)ethyl]amino}-5-chloro-3-fluoro-4-pyridinyl)acetate
CID 23000568
Ethyl(5-chloro-2-{[2,2-difluoro-2-(2-pyridinyl)ethyl]amino}-3-fluoro-4-pyridinyl)acetate
CID 23000570
2-[2-[[2,2-Difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]butanoic acid
CID 23000572
{2-[(2,2-Difluoro-2-pyridin-2-ylethyl)amino]-3-fluoropyridin-4-yl}acetic acid
CID 23000576
2-[2-[(2,2-Difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]acetic acid
CID 23000585
2-[2-[[2,2-Difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]butanoic acid
CID 23000588
Ethyl(2-{(tert-butoxycarbonyl)[2,2-difluoro-2-(2-pyridinyl)ethyl]amino}-5-chloro-3,6-difluoro-4-pyridinyl)acetate
CID 23000595
2-[5-Chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]butanoic acid
CID 23000603

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]acetate?
The IUPAC name of ethyl 2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]acetate (CID 23000614) is ethyl 2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]acetate is CCOC(=O)Cc1ccnc(N(CC(F)(F)c2ccccn2)C(=O)OC(C)(C)C)c1F.
What is the InChIKey of ethyl 2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]acetate?
The InChIKey is JQHMOJWQRPBIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O4/c1-5-30-16(28)12-14-9-11-26-18(17(14)22)27(19(29)31-20(2,3)4)13-21(23,24)15-8-6-7-10-25-15/h6-11H,5,12-13H2,1-4H3.
What are the key properties of ethyl 2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]acetate?
ethyl 2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]acetate has a molecular weight of 439.43 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]acetate is sourced from PubChem (CID 23000614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).