5-(3,4-difluoroanilino)-N-[6-(2-phenylmethoxyspiro[3.5]nonan-7-yl)oxy-3-pyridinyl]-1,3,4-oxadiazole-2-carboxamide

C30H29F2N5O4 — CID 118275326

IUPAC5-(3,4-difluoroanilino)-N-[6-(2-phenylmethoxyspiro[3.5]nonan-7-yl)oxy-3-pyridinyl]-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(Nc1ccc(OC2CCC3(CC2)CC(OCc2ccccc2)C3)nc1)c1nnc(Nc2ccc(F)c(F)c2)o1
InChIInChI=1S/C30H29F2N5O4/c31-24-8-6-20(14-25(24)32)35-29-37-36-28(41-29)27(38)34-21-7-9-26(33-17-21)40-22-10-12-30(13-11-22)15-23(16-30)39-18-19-4-2-1-3-5-19/h1-9,14,17,22-23H,10-13,15-16,18H2,(H,34,38)(H,35,37)
InChIKeyMDAOYAYWLQWOOQ-UHFFFAOYSA-N
MW561.59 g/mol
LogP6.43
Rot. Bonds9

About 5-(3,4-difluoroanilino)-N-[6-(2-phenylmethoxyspiro[3.5]nonan-7-yl)oxy-3-pyridinyl]-1,3,4-oxadiazole-2-carboxamide

5-(3,4-difluoroanilino)-N-[6-(2-phenylmethoxyspiro[3.5]nonan-7-yl)oxy-3-pyridinyl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 118275326) has the molecular formula C30H29F2N5O4 and a molecular weight of 561.59 g/mol. Its IUPAC name is 5-(3,4-difluoroanilino)-N-[6-(2-phenylmethoxyspiro[3.5]nonan-7-yl)oxy-3-pyridinyl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-(3,4-difluoroanilino)-N-[6-(2-phenylmethoxyspiro[3.5]nonan-7-yl)oxy-3-pyridinyl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID118275326
Molecular FormulaC30H29F2N5O4
Molecular Weight561.59 g/mol
Exact Mass561.22
IUPAC Name5-(3,4-difluoroanilino)-N-[6-(2-phenylmethoxyspiro[3.5]nonan-7-yl)oxy-3-pyridinyl]-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(Nc1ccc(OC2CCC3(CC2)CC(OCc2ccccc2)C3)nc1)c1nnc(Nc2ccc(F)c(F)c2)o1
InChIInChI=1S/C30H29F2N5O4/c31-24-8-6-20(14-25(24)32)35-29-37-36-28(41-29)27(38)34-21-7-9-26(33-17-21)40-22-10-12-30(13-11-22)15-23(16-30)39-18-19-4-2-1-3-5-19/h1-9,14,17,22-23H,10-13,15-16,18H2,(H,34,38)(H,35,37)
InChIKeyMDAOYAYWLQWOOQ-UHFFFAOYSA-N
XLogP6.43
TPSA111.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.59
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-(3,4-difluoroanilino)-N-[6-[4-(methoxymethyl)cyclohexyl]oxy-3-pyridinyl]-1,3,4-oxadiazole-2-carboxamide
CID 143766463
N-methyl-6-(2-phenylmethoxyspiro[3.5]nonan-7-yl)oxypyridin-3-amine
CID 144600709
methyl 4-[[5-[[5-(4-methoxyanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 71031019
methyl 4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-6-methoxy-2-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 67087422
methyl 4-[[5-[[5-(4-chloro-2-methoxyanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 67087595
4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-methoxy-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 58231106
4-[[5-[[5-(4-tert-butylanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 58230961
4-[[5-[[5-(2,3-dichloroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 58231073
4-[[5-[2-[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazol-2-yl]-2-oxoethyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 58230958
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
methyl 3-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclobutane-1-carboxylate
CID 68684968
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

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluoroanilino)-N-[6-(2-phenylmethoxyspiro[3.5]nonan-7-yl)oxy-3-pyridinyl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-(3,4-difluoroanilino)-N-[6-(2-phenylmethoxyspiro[3.5]nonan-7-yl)oxy-3-pyridinyl]-1,3,4-oxadiazole-2-carboxamide (CID 118275326) is 5-(3,4-difluoroanilino)-N-[6-(2-phenylmethoxyspiro[3.5]nonan-7-yl)oxy-3-pyridinyl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-(3,4-difluoroanilino)-N-[6-(2-phenylmethoxyspiro[3.5]nonan-7-yl)oxy-3-pyridinyl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-(3,4-difluoroanilino)-N-[6-(2-phenylmethoxyspiro[3.5]nonan-7-yl)oxy-3-pyridinyl]-1,3,4-oxadiazole-2-carboxamide is O=C(Nc1ccc(OC2CCC3(CC2)CC(OCc2ccccc2)C3)nc1)c1nnc(Nc2ccc(F)c(F)c2)o1.
What is the InChIKey of 5-(3,4-difluoroanilino)-N-[6-(2-phenylmethoxyspiro[3.5]nonan-7-yl)oxy-3-pyridinyl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is MDAOYAYWLQWOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N5O4/c31-24-8-6-20(14-25(24)32)35-29-37-36-28(41-29)27(38)34-21-7-9-26(33-17-21)40-22-10-12-30(13-11-22)15-23(16-30)39-18-19-4-2-1-3-5-19/h1-9,14,17,22-23H,10-13,15-16,18H2,(H,34,38)(H,35,37).
What are the key properties of 5-(3,4-difluoroanilino)-N-[6-(2-phenylmethoxyspiro[3.5]nonan-7-yl)oxy-3-pyridinyl]-1,3,4-oxadiazole-2-carboxamide?
5-(3,4-difluoroanilino)-N-[6-(2-phenylmethoxyspiro[3.5]nonan-7-yl)oxy-3-pyridinyl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 561.59 g/mol, XLogP of 6.43, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluoroanilino)-N-[6-(2-phenylmethoxyspiro[3.5]nonan-7-yl)oxy-3-pyridinyl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 118275326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).