[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone

C27H28F3N5O — CID 171770704

IUPAC[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)[C@@H]2CN(c3cccnn3)C[C@H]2c2ccc(F)cc2F)C[C@H](C)N1c1ccc(F)cc1
InChIInChI=1S/C27H28F3N5O/c1-17-13-34(14-18(2)35(17)21-8-5-19(28)6-9-21)27(36)24-16-33(26-4-3-11-31-32-26)15-23(24)22-10-7-20(29)12-25(22)30/h3-12,17-18,23-24H,13-16H2,1-2H3/t17-,18+,23-,24+/m0/s1
InChIKeyOEKIGKKQQYPAHU-GXKKKHDSSA-N
MW495.55 g/mol
LogP4.24
Rot. Bonds4

About [(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone

[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone (PubChem CID 171770704) has the molecular formula C27H28F3N5O and a molecular weight of 495.55 g/mol. Its IUPAC name is [(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone
PubChem CID171770704
Molecular FormulaC27H28F3N5O
Molecular Weight495.55 g/mol
Exact Mass495.22
IUPAC Name[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)[C@@H]2CN(c3cccnn3)C[C@H]2c2ccc(F)cc2F)C[C@H](C)N1c1ccc(F)cc1
InChIInChI=1S/C27H28F3N5O/c1-17-13-34(14-18(2)35(17)21-8-5-19(28)6-9-21)27(36)24-16-33(26-4-3-11-31-32-26)15-23(24)22-10-7-20(29)12-25(22)30/h3-12,17-18,23-24H,13-16H2,1-2H3/t17-,18+,23-,24+/m0/s1
InChIKeyOEKIGKKQQYPAHU-GXKKKHDSSA-N
XLogP4.24
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
[(3R,4S)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazin-1-yl]methanone
CID 175627757
(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
[(3R,5S)-4-(4-chlorophenyl)-3,5-dimethylpiperazin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidin-3-yl]methanone
CID 171770705
[(3S,4R)-4-(2,4-difluorophenyl)-1-pyrimidin-4-ylpyrrolidin-3-yl]-(4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl)methanone
CID 91238356
[(3R,4S)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(5-fluoro-2-pyridinyl)-3,5-dimethylpiperazin-1-yl]methanone
CID 171770693
[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(5-fluoro-2-pyridinyl)-3,5-dimethylpiperazin-1-yl]methanone
CID 171770695
[(3R,4S)-4-(2-fluoro-4-methylphenyl)-1-[(2S,4S)-2-methyloxan-4-yl]pyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone
CID 175627798
[(4R)-4-(2-fluoro-4-methylphenyl)-1-[(2R,4R)-2-methyloxan-4-yl]pyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone
CID 175627987
(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
[(3S,4R)-4-(2,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-[(3R,5S)-4-(4-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone;hydrochloride
CID 67211818
[(3S,5R)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]methanone;hydrochloride
CID 67211746

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone?
The IUPAC name of [(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) is [(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone.
What is the SMILES notation for [(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone?
The canonical SMILES for [(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone is C[C@@H]1CN(C(=O)[C@@H]2CN(c3cccnn3)C[C@H]2c2ccc(F)cc2F)C[C@H](C)N1c1ccc(F)cc1.
What is the InChIKey of [(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone?
The InChIKey is OEKIGKKQQYPAHU-GXKKKHDSSA-N. The full InChI is InChI=1S/C27H28F3N5O/c1-17-13-34(14-18(2)35(17)21-8-5-19(28)6-9-21)27(36)24-16-33(26-4-3-11-31-32-26)15-23(24)22-10-7-20(29)12-25(22)30/h3-12,17-18,23-24H,13-16H2,1-2H3/t17-,18+,23-,24+/m0/s1.
What are the key properties of [(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone?
[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone has a molecular weight of 495.55 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 171770704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).