methyl 5-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]furan-2-carboxylate

C28H29Cl2F2N3O4 — CID 77445534

IUPACmethyl 5-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]furan-2-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)C2NC(CC(C)(C)C)C(N)(c3ccc(Cl)cc3F)C2c2cccc(Cl)c2F)o1
InChIInChI=1S/C28H29Cl2F2N3O4/c1-27(2,3)13-20-28(33,16-9-8-14(29)12-18(16)31)22(15-6-5-7-17(30)23(15)32)24(34-20)25(36)35-21-11-10-19(39-21)26(37)38-4/h5-12,20,22,24,34H,13,33H2,1-4H3,(H,35,36)
InChIKeyLLIORQRLWUXVKV-UHFFFAOYSA-N
MW580.46 g/mol
LogP6.00
Rot. Bonds6

About methyl 5-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]furan-2-carboxylate

methyl 5-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]furan-2-carboxylate (PubChem CID 77445534) has the molecular formula C28H29Cl2F2N3O4 and a molecular weight of 580.46 g/mol. Its IUPAC name is methyl 5-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]furan-2-carboxylate
PubChem CID77445534
Molecular FormulaC28H29Cl2F2N3O4
Molecular Weight580.46 g/mol
Exact Mass579.15
IUPAC Namemethyl 5-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]furan-2-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)C2NC(CC(C)(C)C)C(N)(c3ccc(Cl)cc3F)C2c2cccc(Cl)c2F)o1
InChIInChI=1S/C28H29Cl2F2N3O4/c1-27(2,3)13-20-28(33,16-9-8-14(29)12-18(16)31)22(15-6-5-7-17(30)23(15)32)24(34-20)25(36)35-21-11-10-19(39-21)26(37)38-4/h5-12,20,22,24,34H,13,33H2,1-4H3,(H,35,36)
InChIKeyLLIORQRLWUXVKV-UHFFFAOYSA-N
XLogP6.00
TPSA106.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.46
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4R,5S)-N-(5-carbamoylfuran-2-yl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 59249633
4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-N-(2,4,5-trimethylphenyl)pyrrolidine-2-carboxamide
CID 123845157
4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[4-[2-(dimethylamino)ethyl]phenyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 123884660
4-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-(trifluoromethyl)benzoic acid
CID 123891203
(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-N-[5-(2-hydroxyethyl)pyrazin-2-yl]pyrrolidine-2-carboxamide
CID 70236781
4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 77445583
methyl 2-chloro-4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoate
CID 67378599
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-(hydroxymethyl)-2-methoxyphenyl]pyrrolidine-2-carboxamide
CID 129084020
methyl 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate
CID 53357494
methyl 3-[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]phenyl]propanoate
CID 53357489
methyl 6-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]pyridine-3-carboxylate
CID 53358817
4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylbutyl)-N-(1-methyl-2-oxo-4-pyridinyl)pyrrolidine-2-carboxamide
CID 123613312

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]furan-2-carboxylate?
The IUPAC name of methyl 5-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]furan-2-carboxylate (CID 77445534) is methyl 5-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]furan-2-carboxylate is COC(=O)c1ccc(NC(=O)C2NC(CC(C)(C)C)C(N)(c3ccc(Cl)cc3F)C2c2cccc(Cl)c2F)o1.
What is the InChIKey of methyl 5-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]furan-2-carboxylate?
The InChIKey is LLIORQRLWUXVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2F2N3O4/c1-27(2,3)13-20-28(33,16-9-8-14(29)12-18(16)31)22(15-6-5-7-17(30)23(15)32)24(34-20)25(36)35-21-11-10-19(39-21)26(37)38-4/h5-12,20,22,24,34H,13,33H2,1-4H3,(H,35,36).
What are the key properties of methyl 5-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]furan-2-carboxylate?
methyl 5-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]furan-2-carboxylate has a molecular weight of 580.46 g/mol, XLogP of 6.00, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]furan-2-carboxylate is sourced from PubChem (CID 77445534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).