N-[7-(2,4-difluoro-3,5-dimethoxybenzoyl)-7-azaspiro[3.5]nonan-2-yl]-2-(4-fluorophenyl)pyridine-3-carboxamide

C29H28F3N3O4 — CID 171681766

IUPACN-[7-(2,4-difluoro-3,5-dimethoxybenzoyl)-7-azaspiro[3.5]nonan-2-yl]-2-(4-fluorophenyl)pyridine-3-carboxamide
SMILESCOc1cc(C(=O)N2CCC3(CC2)CC(NC(=O)c2cccnc2-c2ccc(F)cc2)C3)c(F)c(OC)c1F
InChIInChI=1S/C29H28F3N3O4/c1-38-22-14-21(23(31)26(39-2)24(22)32)28(37)35-12-9-29(10-13-35)15-19(16-29)34-27(36)20-4-3-11-33-25(20)17-5-7-18(30)8-6-17/h3-8,11,14,19H,9-10,12-13,15-16H2,1-2H3,(H,34,36)
InChIKeyRQNZVCBWLNVAKH-UHFFFAOYSA-N
MW539.55 g/mol
LogP5.00
Rot. Bonds6

About N-[7-(2,4-difluoro-3,5-dimethoxybenzoyl)-7-azaspiro[3.5]nonan-2-yl]-2-(4-fluorophenyl)pyridine-3-carboxamide

N-[7-(2,4-difluoro-3,5-dimethoxybenzoyl)-7-azaspiro[3.5]nonan-2-yl]-2-(4-fluorophenyl)pyridine-3-carboxamide (PubChem CID 171681766) has the molecular formula C29H28F3N3O4 and a molecular weight of 539.55 g/mol. Its IUPAC name is N-[7-(2,4-difluoro-3,5-dimethoxybenzoyl)-7-azaspiro[3.5]nonan-2-yl]-2-(4-fluorophenyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[7-(2,4-difluoro-3,5-dimethoxybenzoyl)-7-azaspiro[3.5]nonan-2-yl]-2-(4-fluorophenyl)pyridine-3-carboxamide
PubChem CID171681766
Molecular FormulaC29H28F3N3O4
Molecular Weight539.55 g/mol
Exact Mass539.20
IUPAC NameN-[7-(2,4-difluoro-3,5-dimethoxybenzoyl)-7-azaspiro[3.5]nonan-2-yl]-2-(4-fluorophenyl)pyridine-3-carboxamide
SMILESCOc1cc(C(=O)N2CCC3(CC2)CC(NC(=O)c2cccnc2-c2ccc(F)cc2)C3)c(F)c(OC)c1F
InChIInChI=1S/C29H28F3N3O4/c1-38-22-14-21(23(31)26(39-2)24(22)32)28(37)35-12-9-29(10-13-35)15-19(16-29)34-27(36)20-4-3-11-33-25(20)17-5-7-18(30)8-6-17/h3-8,11,14,19H,9-10,12-13,15-16H2,1-2H3,(H,34,36)
InChIKeyRQNZVCBWLNVAKH-UHFFFAOYSA-N
XLogP5.00
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.55
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(5-fluoro-2-methoxyphenyl)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 74242509
[2-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-piperidin-1-ylmethanone
CID 74230165
4-(3-methoxy-2-pyridinyl)-N-[(3S)-oxolan-3-yl]benzamide
CID 126447092
2-(dimethylamino)-N-[(6R)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]pyridine-3-carboxamide
CID 97346553
N-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]-2,3,4-trifluorobenzamide
CID 108556755
(4,4-difluoropiperidin-1-yl)-(2-methoxy-3-pyridinyl)methanone
CID 121184561
2-hydroxy-3,4-dimethoxy-N-[6-[2-(4-methylphenyl)benzoyl]-6-azaspiro[2.5]octan-2-yl]benzamide
CID 171685247
1-[2-(2,4-difluoro-3,5-dimethoxybenzoyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 171677548
3-benzoyl-9-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-3-azaspiro[5.5]undecane-8,10-dione
CID 155576352
[4-[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 1461980
[4-[(2,4-difluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone
CID 71547643
[7-[4-(4-fluorophenyl)-2-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]carbamic acid;hydrochloride
CID 68761884

Frequently Asked Questions

What is the IUPAC name of N-[7-(2,4-difluoro-3,5-dimethoxybenzoyl)-7-azaspiro[3.5]nonan-2-yl]-2-(4-fluorophenyl)pyridine-3-carboxamide?
The IUPAC name of N-[7-(2,4-difluoro-3,5-dimethoxybenzoyl)-7-azaspiro[3.5]nonan-2-yl]-2-(4-fluorophenyl)pyridine-3-carboxamide (CID 171681766) is N-[7-(2,4-difluoro-3,5-dimethoxybenzoyl)-7-azaspiro[3.5]nonan-2-yl]-2-(4-fluorophenyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[7-(2,4-difluoro-3,5-dimethoxybenzoyl)-7-azaspiro[3.5]nonan-2-yl]-2-(4-fluorophenyl)pyridine-3-carboxamide?
The canonical SMILES for N-[7-(2,4-difluoro-3,5-dimethoxybenzoyl)-7-azaspiro[3.5]nonan-2-yl]-2-(4-fluorophenyl)pyridine-3-carboxamide is COc1cc(C(=O)N2CCC3(CC2)CC(NC(=O)c2cccnc2-c2ccc(F)cc2)C3)c(F)c(OC)c1F.
What is the InChIKey of N-[7-(2,4-difluoro-3,5-dimethoxybenzoyl)-7-azaspiro[3.5]nonan-2-yl]-2-(4-fluorophenyl)pyridine-3-carboxamide?
The InChIKey is RQNZVCBWLNVAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O4/c1-38-22-14-21(23(31)26(39-2)24(22)32)28(37)35-12-9-29(10-13-35)15-19(16-29)34-27(36)20-4-3-11-33-25(20)17-5-7-18(30)8-6-17/h3-8,11,14,19H,9-10,12-13,15-16H2,1-2H3,(H,34,36).
What are the key properties of N-[7-(2,4-difluoro-3,5-dimethoxybenzoyl)-7-azaspiro[3.5]nonan-2-yl]-2-(4-fluorophenyl)pyridine-3-carboxamide?
N-[7-(2,4-difluoro-3,5-dimethoxybenzoyl)-7-azaspiro[3.5]nonan-2-yl]-2-(4-fluorophenyl)pyridine-3-carboxamide has a molecular weight of 539.55 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(2,4-difluoro-3,5-dimethoxybenzoyl)-7-azaspiro[3.5]nonan-2-yl]-2-(4-fluorophenyl)pyridine-3-carboxamide is sourced from PubChem (CID 171681766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).