4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-methoxy-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C22H21F2N5O6 — CID 58231106

IUPAC4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-methoxy-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCOc1cc(NC(=O)c2nnc(Nc3ccc(F)c(F)c3)o2)cnc1OC1CCC(C(=O)O)CC1
InChIInChI=1S/C22H21F2N5O6/c1-33-17-9-13(10-25-19(17)34-14-5-2-11(3-6-14)21(31)32)26-18(30)20-28-29-22(35-20)27-12-4-7-15(23)16(24)8-12/h4,7-11,14H,2-3,5-6H2,1H3,(H,26,30)(H,27,29)(H,31,32)
InChIKeyJZGKITIXDNGDJO-UHFFFAOYSA-N
MW489.44 g/mol
LogP3.77
Rot. Bonds8

About 4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-methoxy-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid

4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-methoxy-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 58231106) has the molecular formula C22H21F2N5O6 and a molecular weight of 489.44 g/mol. Its IUPAC name is 4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-methoxy-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-methoxy-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID58231106
Molecular FormulaC22H21F2N5O6
Molecular Weight489.44 g/mol
Exact Mass489.15
IUPAC Name4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-methoxy-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCOc1cc(NC(=O)c2nnc(Nc3ccc(F)c(F)c3)o2)cnc1OC1CCC(C(=O)O)CC1
InChIInChI=1S/C22H21F2N5O6/c1-33-17-9-13(10-25-19(17)34-14-5-2-11(3-6-14)21(31)32)26-18(30)20-28-29-22(35-20)27-12-4-7-15(23)16(24)8-12/h4,7-11,14H,2-3,5-6H2,1H3,(H,26,30)(H,27,29)(H,31,32)
InChIKeyJZGKITIXDNGDJO-UHFFFAOYSA-N
XLogP3.77
TPSA148.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.44
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-methoxy-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[[5-[[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-methoxy-2-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 58230932
4-[[5-[2-[5-(3,4-difluoroanilino)-1,3,4-oxadiazol-2-yl]-2-oxoethyl]-3-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 58231063
5-(3,4-difluoroanilino)-N-[6-[4-(methoxymethyl)cyclohexyl]oxy-3-pyridinyl]-1,3,4-oxadiazole-2-carboxamide
CID 143766463
methyl 4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-6-methoxy-2-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 67087422
4-[4-[[5-(cyclohexylamino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-fluorophenoxy]cyclohexane-1-carboxylic acid
CID 46701326
4-[4-[[5-[3-(difluoromethoxy)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid
CID 23652485
4-[[5-[[5-(4-tert-butylanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 58230961
methyl 4-[[5-[[5-(4-chloro-2-methoxyanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 67087595
2-[1-[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-methyl-2-pyridinyl]piperidin-4-yl]acetic acid
CID 68682101
methyl 3-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclobutane-1-carboxylate
CID 68684968
methyl 4-[[5-[[5-(4-methoxyanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 71031019
methyl 4-[4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylate
CID 68682439

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-methoxy-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-methoxy-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 58231106) is 4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-methoxy-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-methoxy-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-methoxy-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid is COc1cc(NC(=O)c2nnc(Nc3ccc(F)c(F)c3)o2)cnc1OC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-methoxy-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is JZGKITIXDNGDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O6/c1-33-17-9-13(10-25-19(17)34-14-5-2-11(3-6-14)21(31)32)26-18(30)20-28-29-22(35-20)27-12-4-7-15(23)16(24)8-12/h4,7-11,14H,2-3,5-6H2,1H3,(H,26,30)(H,27,29)(H,31,32).
What are the key properties of 4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-methoxy-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-methoxy-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 489.44 g/mol, XLogP of 3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-methoxy-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58231106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).