6-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-[[2-[hydroxy(methoxy)methyl]cyclopropyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-5-carboxamide

C25H28Cl2FN3O3 — CID 123290379

IUPAC6-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-[[2-[hydroxy(methoxy)methyl]cyclopropyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-5-carboxamide
SMILESCOC(O)C1CC1CN1CCC2NC(C(=O)Nc3cccc(Cl)c3)C(c3cccc(Cl)c3F)C21
InChIInChI=1S/C25H28Cl2FN3O3/c1-34-25(33)17-10-13(17)12-31-9-8-19-23(31)20(16-6-3-7-18(27)21(16)28)22(30-19)24(32)29-15-5-2-4-14(26)11-15/h2-7,11,13,17,19-20,22-23,25,30,33H,8-10,12H2,1H3,(H,29,32)
InChIKeyJNFSCHGGCUSORM-UHFFFAOYSA-N
MW508.42 g/mol
LogP3.87
Rot. Bonds7

About 6-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-[[2-[hydroxy(methoxy)methyl]cyclopropyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-5-carboxamide

6-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-[[2-[hydroxy(methoxy)methyl]cyclopropyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-5-carboxamide (PubChem CID 123290379) has the molecular formula C25H28Cl2FN3O3 and a molecular weight of 508.42 g/mol. Its IUPAC name is 6-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-[[2-[hydroxy(methoxy)methyl]cyclopropyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name6-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-[[2-[hydroxy(methoxy)methyl]cyclopropyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-5-carboxamide
PubChem CID123290379
Molecular FormulaC25H28Cl2FN3O3
Molecular Weight508.42 g/mol
Exact Mass507.15
IUPAC Name6-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-[[2-[hydroxy(methoxy)methyl]cyclopropyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-5-carboxamide
SMILESCOC(O)C1CC1CN1CCC2NC(C(=O)Nc3cccc(Cl)c3)C(c3cccc(Cl)c3F)C21
InChIInChI=1S/C25H28Cl2FN3O3/c1-34-25(33)17-10-13(17)12-31-9-8-19-23(31)20(16-6-3-7-18(27)21(16)28)22(30-19)24(32)29-15-5-2-4-14(26)11-15/h2-7,11,13,17,19-20,22-23,25,30,33H,8-10,12H2,1H3,(H,29,32)
InChIKeyJNFSCHGGCUSORM-UHFFFAOYSA-N
XLogP3.87
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.42
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-[[2-[hydroxy(methoxy)methyl]cyclopropyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-5-carboxamide with MolForge

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Related Compounds

6-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-[[2-(dihydroxymethyl)cyclopropyl]methyl]-4-[(3-ethoxyphenyl)methyl]-3a,5,6,6a-tetrahydro-2H-pyrrolo[3,2-d][1,3]oxazole-5-carboxamide
CID 123587834
methyl 3-amino-4-[2-[(2S,3S,4S,5R)-3-amino-4-(3-chloro-2-fluorophenyl)-5-[(3-chlorophenyl)carbamoyl]pyrrolidin-2-yl]acetyl]-2-methoxybenzoate
CID 154999424
3-(3-chloro-2-fluorophenyl)-4-N-(3-chlorophenyl)-2-N-methyl-1-azaspiro[4.5]decane-2,4-dicarboxamide
CID 146410775
(5S)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-5-methyl-1-propylpyrrolidine-2-carboxamide
CID 145289480
(5R)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-(cyclopentylmethyl)-5-(hydroxymethyl)pyrrolidine-2-carboxamide
CID 138646518
ethyl 4-[[(2R)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-(2-methylprop-1-enyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate
CID 145021331
methyl 4-[(3-chlorophenyl)carbamoyl]piperidine-1-carboxylate
CID 110754183
(2R,3R,3aS,7aS)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-(cyclopropylmethyl)-5-(4-methylsulfonyl-2-nitrophenyl)-4-oxo-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-c]pyridine-2-carboxamide
CID 129271282
ethyl 2-[4-[(3R,3aS,7aS)-3-(3-chloro-2-fluorophenyl)-2-[(3-chlorophenyl)carbamoyl]-1-(cyclopropylmethyl)-4-oxo-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]anilino]acetate
CID 146426388
4-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-2-(3-fluoro-2,2-dimethylpropyl)pyrrolidine-3-carboxamide
CID 145021337
methyl (2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-(3-methylbut-2-enyl)-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-13-carboxylate
CID 154999339
3-[(3-chlorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103549836

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-[[2-[hydroxy(methoxy)methyl]cyclopropyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of 6-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-[[2-[hydroxy(methoxy)methyl]cyclopropyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-5-carboxamide (CID 123290379) is 6-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-[[2-[hydroxy(methoxy)methyl]cyclopropyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for 6-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-[[2-[hydroxy(methoxy)methyl]cyclopropyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for 6-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-[[2-[hydroxy(methoxy)methyl]cyclopropyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-5-carboxamide is COC(O)C1CC1CN1CCC2NC(C(=O)Nc3cccc(Cl)c3)C(c3cccc(Cl)c3F)C21.
What is the InChIKey of 6-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-[[2-[hydroxy(methoxy)methyl]cyclopropyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-5-carboxamide?
The InChIKey is JNFSCHGGCUSORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2FN3O3/c1-34-25(33)17-10-13(17)12-31-9-8-19-23(31)20(16-6-3-7-18(27)21(16)28)22(30-19)24(32)29-15-5-2-4-14(26)11-15/h2-7,11,13,17,19-20,22-23,25,30,33H,8-10,12H2,1H3,(H,29,32).
What are the key properties of 6-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-[[2-[hydroxy(methoxy)methyl]cyclopropyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-5-carboxamide?
6-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-[[2-[hydroxy(methoxy)methyl]cyclopropyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-5-carboxamide has a molecular weight of 508.42 g/mol, XLogP of 3.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-[[2-[hydroxy(methoxy)methyl]cyclopropyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 123290379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).