(5-cyclohexa-1,5-dien-1-yl-4-methylsulfonyl-1,4-diazepan-1-yl)-[(4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]methanone

C27H31F2N5O3S — CID 70919263

IUPAC(5-cyclohexa-1,5-dien-1-yl-4-methylsulfonyl-1,4-diazepan-1-yl)-[(4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]methanone
SMILESCS(=O)(=O)N1CCN(C(=O)C2CN(c3cccnn3)C[C@H]2c2ccc(F)cc2F)CCC1C1=CCCC=C1
InChIInChI=1S/C27H31F2N5O3S/c1-38(36,37)34-15-14-32(13-11-25(34)19-6-3-2-4-7-19)27(35)23-18-33(26-8-5-12-30-31-26)17-22(23)21-10-9-20(28)16-24(21)29/h3,5-10,12,16,22-23,25H,2,4,11,13-15,17-18H2,1H3/t22-,23?,25?/m0/s1
InChIKeyAUUGTUSGXOLGAD-ICXLUZGWSA-N
MW543.64 g/mol
LogP3.11
Rot. Bonds5

About (5-cyclohexa-1,5-dien-1-yl-4-methylsulfonyl-1,4-diazepan-1-yl)-[(4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]methanone

(5-cyclohexa-1,5-dien-1-yl-4-methylsulfonyl-1,4-diazepan-1-yl)-[(4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]methanone (PubChem CID 70919263) has the molecular formula C27H31F2N5O3S and a molecular weight of 543.64 g/mol. Its IUPAC name is (5-cyclohexa-1,5-dien-1-yl-4-methylsulfonyl-1,4-diazepan-1-yl)-[(4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name(5-cyclohexa-1,5-dien-1-yl-4-methylsulfonyl-1,4-diazepan-1-yl)-[(4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]methanone
PubChem CID70919263
Molecular FormulaC27H31F2N5O3S
Molecular Weight543.64 g/mol
Exact Mass543.21
IUPAC Name(5-cyclohexa-1,5-dien-1-yl-4-methylsulfonyl-1,4-diazepan-1-yl)-[(4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]methanone
SMILESCS(=O)(=O)N1CCN(C(=O)C2CN(c3cccnn3)C[C@H]2c2ccc(F)cc2F)CCC1C1=CCCC=C1
InChIInChI=1S/C27H31F2N5O3S/c1-38(36,37)34-15-14-32(13-11-25(34)19-6-3-2-4-7-19)27(35)23-18-33(26-8-5-12-30-31-26)17-22(23)21-10-9-20(28)16-24(21)29/h3,5-10,12,16,22-23,25H,2,4,11,13-15,17-18H2,1H3/t22-,23?,25?/m0/s1
InChIKeyAUUGTUSGXOLGAD-ICXLUZGWSA-N
XLogP3.11
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.64
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5-cyclohexa-1,5-dien-1-yl-4-methylsulfonyl-1,4-diazepan-1-yl)-[(4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]methanone with MolForge

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Related Compounds

(5-cyclohexa-1,5-dien-1-yl-1,4-diazepan-1-yl)-[(4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]methanone
CID 70919337
[(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
(2S)-N-[(3S,5S)-1-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide
CID 58432585
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-[(3R)-3-(2,4-difluorophenyl)-4-(4-methylsulfanyl-5-phenyl-1,4-diazocane-1-carbonyl)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 143937752
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)-4-(2,4-difluorophenyl)-1-pyrimidin-4-ylpyrrolidin-3-yl]-(4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl)methanone
CID 91238356
1-[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 124702124
[(4R)-1-(5-amino-2-pyridinyl)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-(5-phenyl-1,4-diazocan-1-yl)methanone
CID 70919317
[(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
[4-[2-(aminomethyl)-4,5-dimethylphenyl]piperidin-1-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone
CID 142992963
methyl (2S)-2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-3-(3,4-dichlorophenyl)propanoate
CID 138659933

Frequently Asked Questions

What is the IUPAC name of (5-cyclohexa-1,5-dien-1-yl-4-methylsulfonyl-1,4-diazepan-1-yl)-[(4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]methanone?
The IUPAC name of (5-cyclohexa-1,5-dien-1-yl-4-methylsulfonyl-1,4-diazepan-1-yl)-[(4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]methanone (CID 70919263) is (5-cyclohexa-1,5-dien-1-yl-4-methylsulfonyl-1,4-diazepan-1-yl)-[(4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]methanone.
What is the SMILES notation for (5-cyclohexa-1,5-dien-1-yl-4-methylsulfonyl-1,4-diazepan-1-yl)-[(4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]methanone?
The canonical SMILES for (5-cyclohexa-1,5-dien-1-yl-4-methylsulfonyl-1,4-diazepan-1-yl)-[(4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]methanone is CS(=O)(=O)N1CCN(C(=O)C2CN(c3cccnn3)C[C@H]2c2ccc(F)cc2F)CCC1C1=CCCC=C1.
What is the InChIKey of (5-cyclohexa-1,5-dien-1-yl-4-methylsulfonyl-1,4-diazepan-1-yl)-[(4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]methanone?
The InChIKey is AUUGTUSGXOLGAD-ICXLUZGWSA-N. The full InChI is InChI=1S/C27H31F2N5O3S/c1-38(36,37)34-15-14-32(13-11-25(34)19-6-3-2-4-7-19)27(35)23-18-33(26-8-5-12-30-31-26)17-22(23)21-10-9-20(28)16-24(21)29/h3,5-10,12,16,22-23,25H,2,4,11,13-15,17-18H2,1H3/t22-,23?,25?/m0/s1.
What are the key properties of (5-cyclohexa-1,5-dien-1-yl-4-methylsulfonyl-1,4-diazepan-1-yl)-[(4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]methanone?
(5-cyclohexa-1,5-dien-1-yl-4-methylsulfonyl-1,4-diazepan-1-yl)-[(4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]methanone has a molecular weight of 543.64 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyclohexa-1,5-dien-1-yl-4-methylsulfonyl-1,4-diazepan-1-yl)-[(4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]methanone is sourced from PubChem (CID 70919263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).