methyl 5-[3-(2,2-difluoroethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate

C20H22F2N2O4 — CID 177119180

IUPACmethyl 5-[3-(2,2-difluoroethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate
SMILESCOC(=O)c1ncc(-c2cccc(CC(F)F)c2)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C20H22F2N2O4/c1-20(2,3)28-19(26)24-15-10-14(11-23-17(15)18(25)27-4)13-7-5-6-12(8-13)9-16(21)22/h5-8,10-11,16H,9H2,1-4H3,(H,24,26)
InChIKeyYFTXZCVAUFTYTL-UHFFFAOYSA-N
MW392.40 g/mol
LogP4.69
Rot. Bonds5

About methyl 5-[3-(2,2-difluoroethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate

methyl 5-[3-(2,2-difluoroethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate (PubChem CID 177119180) has the molecular formula C20H22F2N2O4 and a molecular weight of 392.40 g/mol. Its IUPAC name is methyl 5-[3-(2,2-difluoroethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-(2,2-difluoroethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate
PubChem CID177119180
Molecular FormulaC20H22F2N2O4
Molecular Weight392.40 g/mol
Exact Mass392.15
IUPAC Namemethyl 5-[3-(2,2-difluoroethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate
SMILESCOC(=O)c1ncc(-c2cccc(CC(F)F)c2)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C20H22F2N2O4/c1-20(2,3)28-19(26)24-15-10-14(11-23-17(15)18(25)27-4)13-7-5-6-12(8-13)9-16(21)22/h5-8,10-11,16H,9H2,1-4H3,(H,24,26)
InChIKeyYFTXZCVAUFTYTL-UHFFFAOYSA-N
XLogP4.69
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-[3-(2,2-difluoroethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate with MolForge

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Related Compounds

tert-butyl N-[2-[2-(2-aminoethoxy)ethylcarbamoyl]-5-(3-ethylphenyl)-3-pyridinyl]carbamate
CID 176581654
tert-butyl N-[2-acetyl-5-(3-methoxyphenyl)-3-pyridinyl]carbamate;ethane
CID 176580229
tert-butyl N-[5-[3-(1,1-difluoroethyl)phenyl]-2-(2-methylpropanoyl)-3-pyridinyl]carbamate
CID 177118835
methyl 5-(3-ethylphenyl)-3-(propan-2-ylamino)pyridine-2-carboxylate
CID 177118718
5-(3-ethylphenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-2-carboxylic acid
CID 176581566
2-[4-[1-[5-(3-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]acetic acid
CID 176577507
tert-butyl N-[5-(3-cyclopropylphenyl)-2-(2-methylpropanoyl)-3-pyridinyl]carbamate
CID 176579345
tert-butyl N-[5-(3-ethylphenyl)-3-fluoro-2-(2-methylbutanoyl)phenyl]carbamate;molecular hydrogen
CID 176577937
tert-butyl N-[4-(2,2-difluoroethyl)phenyl]carbamate
CID 122648326
ethane;methyl 5-(3-ethylphenyl)-3-methylpyridine-2-carboxylate;molecular hydrogen
CID 176579358
3-acetamido-5-(3-ethylphenyl)pyridine-2-carboxylic acid;ethane
CID 176581887
tert-butyl N-[5-(3-ethylphenyl)-2-[4-[[1-[2-[2-[hydroxy(methyl)amino]ethylamino]-2-oxoethyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]-3-pyridinyl]carbamate
CID 176577408

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-(2,2-difluoroethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[3-(2,2-difluoroethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate (CID 177119180) is methyl 5-[3-(2,2-difluoroethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[3-(2,2-difluoroethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[3-(2,2-difluoroethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate is COC(=O)c1ncc(-c2cccc(CC(F)F)c2)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 5-[3-(2,2-difluoroethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate?
The InChIKey is YFTXZCVAUFTYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O4/c1-20(2,3)28-19(26)24-15-10-14(11-23-17(15)18(25)27-4)13-7-5-6-12(8-13)9-16(21)22/h5-8,10-11,16H,9H2,1-4H3,(H,24,26).
What are the key properties of methyl 5-[3-(2,2-difluoroethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate?
methyl 5-[3-(2,2-difluoroethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate has a molecular weight of 392.40 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-(2,2-difluoroethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate is sourced from PubChem (CID 177119180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).