[2-amino-4-[[5-amino-4-[(2R)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]methoxy]-5-methoxyphenyl]-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]methanone

C27H32F4N4O6 — CID 89327989

IUPAC[2-amino-4-[[5-amino-4-[(2R)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]methoxy]-5-methoxyphenyl]-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CC(F)(F)C[C@H]2C)c(N)cc1OCOc1cc(N)c(C(=O)N2CC(F)(F)C[C@H]2C)cc1OC
InChIInChI=1S/C27H32F4N4O6/c1-14-9-26(28,29)11-34(14)24(36)16-5-20(38-3)22(7-18(16)32)40-13-41-23-8-19(33)17(6-21(23)39-4)25(37)35-12-27(30,31)10-15(35)2/h5-8,14-15H,9-13,32-33H2,1-4H3/t14-,15-/m1/s1
InChIKeySOSVLAKMTWFXPO-HUUCEWRRSA-N
MW584.57 g/mol
LogP4.02
Rot. Bonds8

About [2-amino-4-[[5-amino-4-[(2R)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]methoxy]-5-methoxyphenyl]-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]methanone

[2-amino-4-[[5-amino-4-[(2R)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]methoxy]-5-methoxyphenyl]-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]methanone (PubChem CID 89327989) has the molecular formula C27H32F4N4O6 and a molecular weight of 584.57 g/mol. Its IUPAC name is [2-amino-4-[[5-amino-4-[(2R)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]methoxy]-5-methoxyphenyl]-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-amino-4-[[5-amino-4-[(2R)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]methoxy]-5-methoxyphenyl]-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]methanone
PubChem CID89327989
Molecular FormulaC27H32F4N4O6
Molecular Weight584.57 g/mol
Exact Mass584.23
IUPAC Name[2-amino-4-[[5-amino-4-[(2R)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]methoxy]-5-methoxyphenyl]-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CC(F)(F)C[C@H]2C)c(N)cc1OCOc1cc(N)c(C(=O)N2CC(F)(F)C[C@H]2C)cc1OC
InChIInChI=1S/C27H32F4N4O6/c1-14-9-26(28,29)11-34(14)24(36)16-5-20(38-3)22(7-18(16)32)40-13-41-23-8-19(33)17(6-21(23)39-4)25(37)35-12-27(30,31)10-15(35)2/h5-8,14-15H,9-13,32-33H2,1-4H3/t14-,15-/m1/s1
InChIKeySOSVLAKMTWFXPO-HUUCEWRRSA-N
XLogP4.02
TPSA129.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.57
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [2-amino-4-[[5-amino-4-[(2R)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]methoxy]-5-methoxyphenyl]-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]methanone with MolForge

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Related Compounds

[2-amino-4-[3-[5-amino-4-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-5-methoxyphenyl]-[2-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone
CID 91231468
(2-amino-4,5-dimethoxyphenyl)-(2,6-dimethylpiperidin-1-yl)methanone
CID 16782848
(2-amino-4,5-dimethoxyphenyl)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone
CID 28689862
(2-amino-4,5-dimethoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107210017
2-amino-4-(cyclopropylmethoxy)-5-methoxybenzoic acid
CID 84798459
[2-amino-4-[3-[5-amino-4-[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptane-5-carbonyl]-2-methoxyphenoxy]propoxy]-5-methoxyphenyl]-[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptan-5-yl]methanone
CID 142550769
2-amino-5-(2,2-difluoroethoxy)-4-methoxybenzoic acid
CID 54939430
2-amino-4-methoxy-5-(2,2,2-trifluoroethoxy)benzoic acid
CID 43380092
(2-amino-4,5-dimethoxyphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 66392049
2-amino-4-[5-[5-amino-2-methoxy-4-(3-methylidenepyrrolidine-1-carbonyl)phenoxy]pentoxy]-5-methoxybenzoic acid
CID 131977348
(2-amino-4,5-dimethoxyphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 43246100
(2-amino-5-methoxy-4-phenylmethoxyphenyl)-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 139573173

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[[5-amino-4-[(2R)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]methoxy]-5-methoxyphenyl]-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]methanone?
The IUPAC name of [2-amino-4-[[5-amino-4-[(2R)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]methoxy]-5-methoxyphenyl]-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]methanone (CID 89327989) is [2-amino-4-[[5-amino-4-[(2R)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]methoxy]-5-methoxyphenyl]-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-amino-4-[[5-amino-4-[(2R)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]methoxy]-5-methoxyphenyl]-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for [2-amino-4-[[5-amino-4-[(2R)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]methoxy]-5-methoxyphenyl]-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]methanone is COc1cc(C(=O)N2CC(F)(F)C[C@H]2C)c(N)cc1OCOc1cc(N)c(C(=O)N2CC(F)(F)C[C@H]2C)cc1OC.
What is the InChIKey of [2-amino-4-[[5-amino-4-[(2R)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]methoxy]-5-methoxyphenyl]-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]methanone?
The InChIKey is SOSVLAKMTWFXPO-HUUCEWRRSA-N. The full InChI is InChI=1S/C27H32F4N4O6/c1-14-9-26(28,29)11-34(14)24(36)16-5-20(38-3)22(7-18(16)32)40-13-41-23-8-19(33)17(6-21(23)39-4)25(37)35-12-27(30,31)10-15(35)2/h5-8,14-15H,9-13,32-33H2,1-4H3/t14-,15-/m1/s1.
What are the key properties of [2-amino-4-[[5-amino-4-[(2R)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]methoxy]-5-methoxyphenyl]-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]methanone?
[2-amino-4-[[5-amino-4-[(2R)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]methoxy]-5-methoxyphenyl]-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]methanone has a molecular weight of 584.57 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[[5-amino-4-[(2R)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]methoxy]-5-methoxyphenyl]-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 89327989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).