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

C33H36ClFN6O3 — CID 143937775

IUPAC6-[(3S)-3-[5-(4-chlorophenyl)-4-(2-methylpropanoyl)-1,4-diazocane-1-carbonyl]-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-1-yl]pyridazine-3-carbonitrile
SMILESCOc1ccc(C2CN(c3ccc(C#N)nn3)C[C@H]2C(=O)N2CCCC(c3ccc(Cl)cc3)N(C(=O)C(C)C)CC2)c(F)c1
InChIInChI=1S/C33H36ClFN6O3/c1-21(2)32(42)41-16-15-39(14-4-5-30(41)22-6-8-23(34)9-7-22)33(43)28-20-40(31-13-10-24(18-36)37-38-31)19-27(28)26-12-11-25(44-3)17-29(26)35/h6-13,17,21,27-28,30H,4-5,14-16,19-20H2,1-3H3/t27?,28-,30?/m1/s1
InChIKeyXRLTWCIDDUWWIS-JJMYMTGCSA-N
MW619.14 g/mol
LogP5.22
Rot. Bonds6

About 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

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 (PubChem CID 143937775) has the molecular formula C33H36ClFN6O3 and a molecular weight of 619.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(3S)-3-[5-(4-chlorophenyl)-4-(2-methylpropanoyl)-1,4-diazocane-1-carbonyl]-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-1-yl]pyridazine-3-carbonitrile
PubChem CID143937775
Molecular FormulaC33H36ClFN6O3
Molecular Weight619.14 g/mol
Exact Mass618.25
IUPAC Name6-[(3S)-3-[5-(4-chlorophenyl)-4-(2-methylpropanoyl)-1,4-diazocane-1-carbonyl]-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-1-yl]pyridazine-3-carbonitrile
SMILESCOc1ccc(C2CN(c3ccc(C#N)nn3)C[C@H]2C(=O)N2CCCC(c3ccc(Cl)cc3)N(C(=O)C(C)C)CC2)c(F)c1
InChIInChI=1S/C33H36ClFN6O3/c1-21(2)32(42)41-16-15-39(14-4-5-30(41)22-6-8-23(34)9-7-22)33(43)28-20-40(31-13-10-24(18-36)37-38-31)19-27(28)26-12-11-25(44-3)17-29(26)35/h6-13,17,21,27-28,30H,4-5,14-16,19-20H2,1-3H3/t27?,28-,30?/m1/s1
InChIKeyXRLTWCIDDUWWIS-JJMYMTGCSA-N
XLogP5.22
TPSA102.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.14
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 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,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
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
[(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
1-[(8S)-4-[(3S,4S)-1-tert-butyl-4-(5-chloro-2-pyridinyl)pyrrolidine-3-carbonyl]-8-(4-chlorophenyl)-1,4-diazocan-1-yl]-2-methylpropan-1-one
CID 44816593
[(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
1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 50747298
6-[(3R)-3-(2,4-difluorophenyl)-4-(4-methylsulfanyl-5-phenyl-1,4-diazocane-1-carbonyl)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 143937752
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C2CN(c3ccc(C#N)nn3)C[C@H]2C(=O)N2CCCC(c3ccc(Cl)cc3)N(C(=O)C(C)C)CC2)c(F)c1.
What is the InChIKey of 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?
The InChIKey is XRLTWCIDDUWWIS-JJMYMTGCSA-N. The full InChI is InChI=1S/C33H36ClFN6O3/c1-21(2)32(42)41-16-15-39(14-4-5-30(41)22-6-8-23(34)9-7-22)33(43)28-20-40(31-13-10-24(18-36)37-38-31)19-27(28)26-12-11-25(44-3)17-29(26)35/h6-13,17,21,27-28,30H,4-5,14-16,19-20H2,1-3H3/t27?,28-,30?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 619.14 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143937775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).