6-[(3S,4R)-3-[(5S)-5-(4-chlorophenyl)-4-(3,3,3-trifluoropropanoyl)-1,4-diazocane-1-carbonyl]-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one

C32H34ClF4N5O4 — CID 44816066

IUPAC6-[(3S,4R)-3-[(5S)-5-(4-chlorophenyl)-4-(3,3,3-trifluoropropanoyl)-1,4-diazocane-1-carbonyl]-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one
SMILESCOc1ccc([C@@H]2CN(c3ccc(=O)n(C)n3)C[C@H]2C(=O)N2CCC[C@@H](c3ccc(Cl)cc3)N(C(=O)CC(F)(F)F)CC2)c(F)c1
InChIInChI=1S/C32H34ClF4N5O4/c1-39-29(43)12-11-28(38-39)41-18-24(23-10-9-22(46-2)16-26(23)34)25(19-41)31(45)40-13-3-4-27(20-5-7-21(33)8-6-20)42(15-14-40)30(44)17-32(35,36)37/h5-12,16,24-25,27H,3-4,13-15,17-19H2,1-2H3/t24-,25+,27-/m0/s1
InChIKeyYJGZGCWAGYQPNP-WEWMWRJBSA-N
MW664.10 g/mol
LogP4.95
Rot. Bonds6

About 6-[(3S,4R)-3-[(5S)-5-(4-chlorophenyl)-4-(3,3,3-trifluoropropanoyl)-1,4-diazocane-1-carbonyl]-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one

6-[(3S,4R)-3-[(5S)-5-(4-chlorophenyl)-4-(3,3,3-trifluoropropanoyl)-1,4-diazocane-1-carbonyl]-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one (PubChem CID 44816066) has the molecular formula C32H34ClF4N5O4 and a molecular weight of 664.10 g/mol. Its IUPAC name is 6-[(3S,4R)-3-[(5S)-5-(4-chlorophenyl)-4-(3,3,3-trifluoropropanoyl)-1,4-diazocane-1-carbonyl]-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name6-[(3S,4R)-3-[(5S)-5-(4-chlorophenyl)-4-(3,3,3-trifluoropropanoyl)-1,4-diazocane-1-carbonyl]-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one
PubChem CID44816066
Molecular FormulaC32H34ClF4N5O4
Molecular Weight664.10 g/mol
Exact Mass663.22
IUPAC Name6-[(3S,4R)-3-[(5S)-5-(4-chlorophenyl)-4-(3,3,3-trifluoropropanoyl)-1,4-diazocane-1-carbonyl]-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one
SMILESCOc1ccc([C@@H]2CN(c3ccc(=O)n(C)n3)C[C@H]2C(=O)N2CCC[C@@H](c3ccc(Cl)cc3)N(C(=O)CC(F)(F)F)CC2)c(F)c1
InChIInChI=1S/C32H34ClF4N5O4/c1-39-29(43)12-11-28(38-39)41-18-24(23-10-9-22(46-2)16-26(23)34)25(19-41)31(45)40-13-3-4-27(20-5-7-21(33)8-6-20)42(15-14-40)30(44)17-32(35,36)37/h5-12,16,24-25,27H,3-4,13-15,17-19H2,1-2H3/t24-,25+,27-/m0/s1
InChIKeyYJGZGCWAGYQPNP-WEWMWRJBSA-N
XLogP4.95
TPSA87.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.10
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[(3S,4R)-3-[(5S)-5-(4-chlorophenyl)-4-(3,3,3-trifluoropropanoyl)-1,4-diazocane-1-carbonyl]-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one with MolForge

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Related Compounds

6-[3-[5-(4-chlorophenyl)-4-(cyclopropanecarbonyl)-1,4-diazocane-1-carbonyl]-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-1-yl]pyridazine-3-carbonitrile
CID 76744555
6-[(3S)-3-[5-(4-chlorophenyl)-4-(2-methylpropanoyl)-1,4-diazocane-1-carbonyl]-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-1-yl]pyridazine-3-carbonitrile
CID 143937775
methyl 8-(4-chlorophenyl)-4-[4-(5-chloro-2-pyridinyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carbonyl]-1,4-diazocane-1-carboxylate
CID 76744582
methyl (8S)-8-(4-chlorophenyl)-4-[(4S)-4-(5-chloro-2-pyridinyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carbonyl]-1,4-diazocane-1-carboxylate
CID 143937758
6-[(3S,4R)-3-[2-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one
CID 67221078
[(3S,4R)-1-benzyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-3-yl]-[5-(4-chlorophenyl)-4-methyl-1,4-diazocan-1-yl]methanone;formaldehyde;methoxymethane
CID 143937784
[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(5S)-5-(4-chlorophenyl)-4-(2H-imidazole-2-carbonyl)-1,4-diazocan-1-yl]methanone
CID 143937814
6-[(3S,4S)-3-[(5S)-5-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(5-chloro-2-pyridinyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one
CID 58295213
methyl (4R)-4-(2,4-difluorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carboxylate
CID 143937836
6-[(3R,4S)-3-(2,4-difluorophenyl)-4-[5-[(3-methoxyphenyl)methyl]-4-methyl-1,4-diazocane-1-carbonyl]pyrrolidin-1-yl]pyridazine-3-carbonitrile
CID 143937703
6-[3-[4-acetyl-5-[(3-methoxycyclohexa-2,4-dien-1-ylidene)methyl]-1,4-diazocane-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]pyridazine-3-carbonitrile
CID 91099029
6-[(3R)-3-[4-(3-chloro-4-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-methylpyridazin-3-one
CID 97104621

Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4R)-3-[(5S)-5-(4-chlorophenyl)-4-(3,3,3-trifluoropropanoyl)-1,4-diazocane-1-carbonyl]-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one?
The IUPAC name of 6-[(3S,4R)-3-[(5S)-5-(4-chlorophenyl)-4-(3,3,3-trifluoropropanoyl)-1,4-diazocane-1-carbonyl]-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one (CID 44816066) is 6-[(3S,4R)-3-[(5S)-5-(4-chlorophenyl)-4-(3,3,3-trifluoropropanoyl)-1,4-diazocane-1-carbonyl]-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one.
What is the SMILES notation for 6-[(3S,4R)-3-[(5S)-5-(4-chlorophenyl)-4-(3,3,3-trifluoropropanoyl)-1,4-diazocane-1-carbonyl]-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one?
The canonical SMILES for 6-[(3S,4R)-3-[(5S)-5-(4-chlorophenyl)-4-(3,3,3-trifluoropropanoyl)-1,4-diazocane-1-carbonyl]-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one is COc1ccc([C@@H]2CN(c3ccc(=O)n(C)n3)C[C@H]2C(=O)N2CCC[C@@H](c3ccc(Cl)cc3)N(C(=O)CC(F)(F)F)CC2)c(F)c1.
What is the InChIKey of 6-[(3S,4R)-3-[(5S)-5-(4-chlorophenyl)-4-(3,3,3-trifluoropropanoyl)-1,4-diazocane-1-carbonyl]-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one?
The InChIKey is YJGZGCWAGYQPNP-WEWMWRJBSA-N. The full InChI is InChI=1S/C32H34ClF4N5O4/c1-39-29(43)12-11-28(38-39)41-18-24(23-10-9-22(46-2)16-26(23)34)25(19-41)31(45)40-13-3-4-27(20-5-7-21(33)8-6-20)42(15-14-40)30(44)17-32(35,36)37/h5-12,16,24-25,27H,3-4,13-15,17-19H2,1-2H3/t24-,25+,27-/m0/s1.
What are the key properties of 6-[(3S,4R)-3-[(5S)-5-(4-chlorophenyl)-4-(3,3,3-trifluoropropanoyl)-1,4-diazocane-1-carbonyl]-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one?
6-[(3S,4R)-3-[(5S)-5-(4-chlorophenyl)-4-(3,3,3-trifluoropropanoyl)-1,4-diazocane-1-carbonyl]-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one has a molecular weight of 664.10 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4R)-3-[(5S)-5-(4-chlorophenyl)-4-(3,3,3-trifluoropropanoyl)-1,4-diazocane-1-carbonyl]-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one is sourced from PubChem (CID 44816066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).