5-[3-(2,2-difluoroethyl)phenyl]-3-[(2-morpholin-4-ylacetyl)amino]pyridine-2-carboxylic acid

C20H21F2N3O4 — CID 177118895

IUPAC5-[3-(2,2-difluoroethyl)phenyl]-3-[(2-morpholin-4-ylacetyl)amino]pyridine-2-carboxylic acid
SMILESO=C(CN1CCOCC1)Nc1cc(-c2cccc(CC(F)F)c2)cnc1C(=O)O
InChIInChI=1S/C20H21F2N3O4/c21-17(22)9-13-2-1-3-14(8-13)15-10-16(19(20(27)28)23-11-15)24-18(26)12-25-4-6-29-7-5-25/h1-3,8,10-11,17H,4-7,9,12H2,(H,24,26)(H,27,28)
InChIKeyPWWSJXZEOYDJCM-UHFFFAOYSA-N
MW405.40 g/mol
LogP2.53
Rot. Bonds7

About 5-[3-(2,2-difluoroethyl)phenyl]-3-[(2-morpholin-4-ylacetyl)amino]pyridine-2-carboxylic acid

5-[3-(2,2-difluoroethyl)phenyl]-3-[(2-morpholin-4-ylacetyl)amino]pyridine-2-carboxylic acid (PubChem CID 177118895) has the molecular formula C20H21F2N3O4 and a molecular weight of 405.40 g/mol. Its IUPAC name is 5-[3-(2,2-difluoroethyl)phenyl]-3-[(2-morpholin-4-ylacetyl)amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(2,2-difluoroethyl)phenyl]-3-[(2-morpholin-4-ylacetyl)amino]pyridine-2-carboxylic acid
PubChem CID177118895
Molecular FormulaC20H21F2N3O4
Molecular Weight405.40 g/mol
Exact Mass405.15
IUPAC Name5-[3-(2,2-difluoroethyl)phenyl]-3-[(2-morpholin-4-ylacetyl)amino]pyridine-2-carboxylic acid
SMILESO=C(CN1CCOCC1)Nc1cc(-c2cccc(CC(F)F)c2)cnc1C(=O)O
InChIInChI=1S/C20H21F2N3O4/c21-17(22)9-13-2-1-3-14(8-13)15-10-16(19(20(27)28)23-11-15)24-18(26)12-25-4-6-29-7-5-25/h1-3,8,10-11,17H,4-7,9,12H2,(H,24,26)(H,27,28)
InChIKeyPWWSJXZEOYDJCM-UHFFFAOYSA-N
XLogP2.53
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2-methylpropanoyl)-5-[3-(2,2,2-trifluoroethyl)phenyl]-3-pyridinyl]-2-morpholin-4-ylacetamide
CID 176581624
N-[2-acetyl-5-(3-ethylphenyl)-3-pyridinyl]-2-morpholin-4-ylacetamide;ethane
CID 176577668
N-(2-benzylsulfanylphenyl)-2-morpholin-4-ylacetamide
CID 9033759
2-(3-fluorophenyl)-N-[4-[(2-morpholin-4-ylacetyl)amino]phenyl]acetamide
CID 51327223
2-[3-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-5-carboxamide
CID 142796000
N-[3-(aminomethyl)phenyl]-2-morpholin-4-ylacetamide
CID 16779234
N-[[3-(2-methylpropyl)phenyl]methyl]-2-morpholin-4-ylacetamide
CID 138665807
N-(2,3-dimethylphenyl)-2-morpholin-4-ylacetamide
CID 755358
2-[13-(2-anilino-2-oxoethyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-N-phenylacetamide
CID 649229
N-isoquinolin-5-yl-2-morpholin-4-ylacetamide
CID 110483410
N-(2-methylphenyl)-2-morpholin-4-ylacetamide
CID 744983
N-(2-methylphenyl)-2-morpholin-4-ylacetamide;oxalic acid
CID 175654128

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,2-difluoroethyl)phenyl]-3-[(2-morpholin-4-ylacetyl)amino]pyridine-2-carboxylic acid?
The IUPAC name of 5-[3-(2,2-difluoroethyl)phenyl]-3-[(2-morpholin-4-ylacetyl)amino]pyridine-2-carboxylic acid (CID 177118895) is 5-[3-(2,2-difluoroethyl)phenyl]-3-[(2-morpholin-4-ylacetyl)amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[3-(2,2-difluoroethyl)phenyl]-3-[(2-morpholin-4-ylacetyl)amino]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[3-(2,2-difluoroethyl)phenyl]-3-[(2-morpholin-4-ylacetyl)amino]pyridine-2-carboxylic acid is O=C(CN1CCOCC1)Nc1cc(-c2cccc(CC(F)F)c2)cnc1C(=O)O.
What is the InChIKey of 5-[3-(2,2-difluoroethyl)phenyl]-3-[(2-morpholin-4-ylacetyl)amino]pyridine-2-carboxylic acid?
The InChIKey is PWWSJXZEOYDJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O4/c21-17(22)9-13-2-1-3-14(8-13)15-10-16(19(20(27)28)23-11-15)24-18(26)12-25-4-6-29-7-5-25/h1-3,8,10-11,17H,4-7,9,12H2,(H,24,26)(H,27,28).
What are the key properties of 5-[3-(2,2-difluoroethyl)phenyl]-3-[(2-morpholin-4-ylacetyl)amino]pyridine-2-carboxylic acid?
5-[3-(2,2-difluoroethyl)phenyl]-3-[(2-morpholin-4-ylacetyl)amino]pyridine-2-carboxylic acid has a molecular weight of 405.40 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,2-difluoroethyl)phenyl]-3-[(2-morpholin-4-ylacetyl)amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 177118895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).