6-[(3R)-3-(2,4-difluorophenyl)-4-(4-methylsulfanyl-5-phenyl-1,4-diazocane-1-carbonyl)pyrrolidin-1-yl]pyridine-3-carbonitrile

C30H31F2N5OS — CID 143937752

IUPAC6-[(3R)-3-(2,4-difluorophenyl)-4-(4-methylsulfanyl-5-phenyl-1,4-diazocane-1-carbonyl)pyrrolidin-1-yl]pyridine-3-carbonitrile
SMILESCSN1CCN(C(=O)C2CN(c3ccc(C#N)cn3)C[C@H]2c2ccc(F)cc2F)CCCC1c1ccccc1
InChIInChI=1S/C30H31F2N5OS/c1-39-37-15-14-35(13-5-8-28(37)22-6-3-2-4-7-22)30(38)26-20-36(29-12-9-21(17-33)18-34-29)19-25(26)24-11-10-23(31)16-27(24)32/h2-4,6-7,9-12,16,18,25-26,28H,5,8,13-15,19-20H2,1H3/t25-,26?,28?/m0/s1
InChIKeyAUZZPOFHXWKWDH-MRNPYCGKSA-N
MW547.68 g/mol
LogP5.40
Rot. Bonds5

About 6-[(3R)-3-(2,4-difluorophenyl)-4-(4-methylsulfanyl-5-phenyl-1,4-diazocane-1-carbonyl)pyrrolidin-1-yl]pyridine-3-carbonitrile

6-[(3R)-3-(2,4-difluorophenyl)-4-(4-methylsulfanyl-5-phenyl-1,4-diazocane-1-carbonyl)pyrrolidin-1-yl]pyridine-3-carbonitrile (PubChem CID 143937752) has the molecular formula C30H31F2N5OS and a molecular weight of 547.68 g/mol. Its IUPAC name is 6-[(3R)-3-(2,4-difluorophenyl)-4-(4-methylsulfanyl-5-phenyl-1,4-diazocane-1-carbonyl)pyrrolidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(3R)-3-(2,4-difluorophenyl)-4-(4-methylsulfanyl-5-phenyl-1,4-diazocane-1-carbonyl)pyrrolidin-1-yl]pyridine-3-carbonitrile
PubChem CID143937752
Molecular FormulaC30H31F2N5OS
Molecular Weight547.68 g/mol
Exact Mass547.22
IUPAC Name6-[(3R)-3-(2,4-difluorophenyl)-4-(4-methylsulfanyl-5-phenyl-1,4-diazocane-1-carbonyl)pyrrolidin-1-yl]pyridine-3-carbonitrile
SMILESCSN1CCN(C(=O)C2CN(c3ccc(C#N)cn3)C[C@H]2c2ccc(F)cc2F)CCCC1c1ccccc1
InChIInChI=1S/C30H31F2N5OS/c1-39-37-15-14-35(13-5-8-28(37)22-6-3-2-4-7-22)30(38)26-20-36(29-12-9-21(17-33)18-34-29)19-25(26)24-11-10-23(31)16-27(24)32/h2-4,6-7,9-12,16,18,25-26,28H,5,8,13-15,19-20H2,1H3/t25-,26?,28?/m0/s1
InChIKeyAUZZPOFHXWKWDH-MRNPYCGKSA-N
XLogP5.40
TPSA63.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.68
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(4R)-1-(5-amino-2-pyridinyl)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-(5-phenyl-1,4-diazocan-1-yl)methanone
CID 70919317
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-[5-(4-chlorophenyl)-4-(cyclopropanecarbonyl)-1,4-diazocane-1-carbonyl]-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-1-yl]pyridazine-3-carbonitrile
CID 76744555
[(3S,4R)-4-(2,4-difluorophenyl)-1-pyrimidin-4-ylpyrrolidin-3-yl]-(4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl)methanone
CID 91238356
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
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
[(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-[4-(3-phenylcyclobutanecarbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 56820268
6-[3-(piperidine-1-carbonyl)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 166602459
6-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 133279943
[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone
CID 171770704
6-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]pyridine-3-carbonitrile
CID 17449663

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-(2,4-difluorophenyl)-4-(4-methylsulfanyl-5-phenyl-1,4-diazocane-1-carbonyl)pyrrolidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[(3R)-3-(2,4-difluorophenyl)-4-(4-methylsulfanyl-5-phenyl-1,4-diazocane-1-carbonyl)pyrrolidin-1-yl]pyridine-3-carbonitrile (CID 143937752) is 6-[(3R)-3-(2,4-difluorophenyl)-4-(4-methylsulfanyl-5-phenyl-1,4-diazocane-1-carbonyl)pyrrolidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(3R)-3-(2,4-difluorophenyl)-4-(4-methylsulfanyl-5-phenyl-1,4-diazocane-1-carbonyl)pyrrolidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(3R)-3-(2,4-difluorophenyl)-4-(4-methylsulfanyl-5-phenyl-1,4-diazocane-1-carbonyl)pyrrolidin-1-yl]pyridine-3-carbonitrile is CSN1CCN(C(=O)C2CN(c3ccc(C#N)cn3)C[C@H]2c2ccc(F)cc2F)CCCC1c1ccccc1.
What is the InChIKey of 6-[(3R)-3-(2,4-difluorophenyl)-4-(4-methylsulfanyl-5-phenyl-1,4-diazocane-1-carbonyl)pyrrolidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is AUZZPOFHXWKWDH-MRNPYCGKSA-N. The full InChI is InChI=1S/C30H31F2N5OS/c1-39-37-15-14-35(13-5-8-28(37)22-6-3-2-4-7-22)30(38)26-20-36(29-12-9-21(17-33)18-34-29)19-25(26)24-11-10-23(31)16-27(24)32/h2-4,6-7,9-12,16,18,25-26,28H,5,8,13-15,19-20H2,1H3/t25-,26?,28?/m0/s1.
What are the key properties of 6-[(3R)-3-(2,4-difluorophenyl)-4-(4-methylsulfanyl-5-phenyl-1,4-diazocane-1-carbonyl)pyrrolidin-1-yl]pyridine-3-carbonitrile?
6-[(3R)-3-(2,4-difluorophenyl)-4-(4-methylsulfanyl-5-phenyl-1,4-diazocane-1-carbonyl)pyrrolidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 547.68 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-3-(2,4-difluorophenyl)-4-(4-methylsulfanyl-5-phenyl-1,4-diazocane-1-carbonyl)pyrrolidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 143937752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).