[(4R)-1-(5-amino-2-pyridinyl)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-(5-phenyl-1,4-diazocan-1-yl)methanone

C28H31F2N5O — CID 70919317

IUPAC[(4R)-1-(5-amino-2-pyridinyl)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-(5-phenyl-1,4-diazocan-1-yl)methanone
SMILESNc1ccc(N2CC(C(=O)N3CCCC(c4ccccc4)NCC3)[C@H](c3ccc(F)cc3F)C2)nc1
InChIInChI=1S/C28H31F2N5O/c29-20-8-10-22(25(30)15-20)23-17-35(27-11-9-21(31)16-33-27)18-24(23)28(36)34-13-4-7-26(32-12-14-34)19-5-2-1-3-6-19/h1-3,5-6,8-11,15-16,23-24,26,32H,4,7,12-14,17-18,31H2/t23-,24?,26?/m0/s1
InChIKeyMSUJNNIXRGPQND-JHUWLELGSA-N
MW491.59 g/mol
LogP4.12
Rot. Bonds4

About [(4R)-1-(5-amino-2-pyridinyl)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-(5-phenyl-1,4-diazocan-1-yl)methanone

[(4R)-1-(5-amino-2-pyridinyl)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-(5-phenyl-1,4-diazocan-1-yl)methanone (PubChem CID 70919317) has the molecular formula C28H31F2N5O and a molecular weight of 491.59 g/mol. Its IUPAC name is [(4R)-1-(5-amino-2-pyridinyl)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-(5-phenyl-1,4-diazocan-1-yl)methanone.

Molecular Properties

Compound Name[(4R)-1-(5-amino-2-pyridinyl)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-(5-phenyl-1,4-diazocan-1-yl)methanone
PubChem CID70919317
Molecular FormulaC28H31F2N5O
Molecular Weight491.59 g/mol
Exact Mass491.25
IUPAC Name[(4R)-1-(5-amino-2-pyridinyl)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-(5-phenyl-1,4-diazocan-1-yl)methanone
SMILESNc1ccc(N2CC(C(=O)N3CCCC(c4ccccc4)NCC3)[C@H](c3ccc(F)cc3F)C2)nc1
InChIInChI=1S/C28H31F2N5O/c29-20-8-10-22(25(30)15-20)23-17-35(27-11-9-21(31)16-33-27)18-24(23)28(36)34-13-4-7-26(32-12-14-34)19-5-2-1-3-6-19/h1-3,5-6,8-11,15-16,23-24,26,32H,4,7,12-14,17-18,31H2/t23-,24?,26?/m0/s1
InChIKeyMSUJNNIXRGPQND-JHUWLELGSA-N
XLogP4.12
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(3R)-3-(2,4-difluorophenyl)-4-(4-methylsulfanyl-5-phenyl-1,4-diazocane-1-carbonyl)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 143937752
(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
(Z,4E)-4-[(3S,4R)-3-[5-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-4-(dimethylhydrazinylidene)but-2-enal
CID 143937694
[(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,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
[(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
[(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
[4-(4-fluorophenyl)piperazin-1-yl]-[6-[(3R)-3-phenylpiperazin-1-yl]-3-pyridinyl]methanone
CID 95105164
3-[(3R,4S)-4-(2,4-difluorophenyl)-1-phenylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 171770700
1-[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 124702124
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

Frequently Asked Questions

What is the IUPAC name of [(4R)-1-(5-amino-2-pyridinyl)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-(5-phenyl-1,4-diazocan-1-yl)methanone?
The IUPAC name of [(4R)-1-(5-amino-2-pyridinyl)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-(5-phenyl-1,4-diazocan-1-yl)methanone (CID 70919317) is [(4R)-1-(5-amino-2-pyridinyl)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-(5-phenyl-1,4-diazocan-1-yl)methanone.
What is the SMILES notation for [(4R)-1-(5-amino-2-pyridinyl)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-(5-phenyl-1,4-diazocan-1-yl)methanone?
The canonical SMILES for [(4R)-1-(5-amino-2-pyridinyl)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-(5-phenyl-1,4-diazocan-1-yl)methanone is Nc1ccc(N2CC(C(=O)N3CCCC(c4ccccc4)NCC3)[C@H](c3ccc(F)cc3F)C2)nc1.
What is the InChIKey of [(4R)-1-(5-amino-2-pyridinyl)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-(5-phenyl-1,4-diazocan-1-yl)methanone?
The InChIKey is MSUJNNIXRGPQND-JHUWLELGSA-N. The full InChI is InChI=1S/C28H31F2N5O/c29-20-8-10-22(25(30)15-20)23-17-35(27-11-9-21(31)16-33-27)18-24(23)28(36)34-13-4-7-26(32-12-14-34)19-5-2-1-3-6-19/h1-3,5-6,8-11,15-16,23-24,26,32H,4,7,12-14,17-18,31H2/t23-,24?,26?/m0/s1.
What are the key properties of [(4R)-1-(5-amino-2-pyridinyl)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-(5-phenyl-1,4-diazocan-1-yl)methanone?
[(4R)-1-(5-amino-2-pyridinyl)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-(5-phenyl-1,4-diazocan-1-yl)methanone has a molecular weight of 491.59 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-1-(5-amino-2-pyridinyl)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-(5-phenyl-1,4-diazocan-1-yl)methanone is sourced from PubChem (CID 70919317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).