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

C34H35Cl2FN4O4 — CID 146426388

IUPACethyl 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
SMILESCCOC(=O)CNc1ccc(N2CC[C@H]3[C@@H](C2=O)[C@H](c2cccc(Cl)c2F)C(C(=O)Nc2cccc(Cl)c2)N3CC2CC2)cc1
InChIInChI=1S/C34H35Cl2FN4O4/c1-2-45-28(42)18-38-22-11-13-24(14-12-22)40-16-15-27-30(34(40)44)29(25-7-4-8-26(36)31(25)37)32(41(27)19-20-9-10-20)33(43)39-23-6-3-5-21(35)17-23/h3-8,11-14,17,20,27,29-30,32,38H,2,9-10,15-16,18-19H2,1H3,(H,39,43)/t27-,29-,30+,32?/m0/s1
InChIKeyFFKXUBHLIHXBNI-LSTKSPHQSA-N
MW653.58 g/mol
LogP6.35
Rot. Bonds10

About 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

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 (PubChem CID 146426388) has the molecular formula C34H35Cl2FN4O4 and a molecular weight of 653.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID146426388
Molecular FormulaC34H35Cl2FN4O4
Molecular Weight653.58 g/mol
Exact Mass652.20
IUPAC Nameethyl 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
SMILESCCOC(=O)CNc1ccc(N2CC[C@H]3[C@@H](C2=O)[C@H](c2cccc(Cl)c2F)C(C(=O)Nc2cccc(Cl)c2)N3CC2CC2)cc1
InChIInChI=1S/C34H35Cl2FN4O4/c1-2-45-28(42)18-38-22-11-13-24(14-12-22)40-16-15-27-30(34(40)44)29(25-7-4-8-26(36)31(25)37)32(41(27)19-20-9-10-20)33(43)39-23-6-3-5-21(35)17-23/h3-8,11-14,17,20,27,29-30,32,38H,2,9-10,15-16,18-19H2,1H3,(H,39,43)/t27-,29-,30+,32?/m0/s1
InChIKeyFFKXUBHLIHXBNI-LSTKSPHQSA-N
XLogP6.35
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.58
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(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
(2R,3R,3aS,7aS)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-(cyclopropylmethyl)-5-[4-[hydroxy(methyl)carbamoyl]phenyl]-2-methyl-4-oxo-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 146426381
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
ethyl 2-[4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]anilino]acetate
CID 146426314
(5R)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-(cyclopentylmethyl)-5-(hydroxymethyl)pyrrolidine-2-carboxamide
CID 138646518
(5S)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-5-methyl-1-propylpyrrolidine-2-carboxamide
CID 145289480
(6S,7S,7aR)-2'-tert-butyl-7-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-2-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-1-oxospiro[3,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-6-carboxamide
CID 163571995
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
N-(3-chlorophenyl)-2-(4-pyrrolidin-1-ylanilino)acetamide
CID 109008455
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
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
2-[4-[(3'R,3'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6-dihydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]anilino]acetic acid
CID 144988399

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CNc1ccc(N2CC[C@H]3[C@@H](C2=O)[C@H](c2cccc(Cl)c2F)C(C(=O)Nc2cccc(Cl)c2)N3CC2CC2)cc1.
What is the InChIKey of 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?
The InChIKey is FFKXUBHLIHXBNI-LSTKSPHQSA-N. The full InChI is InChI=1S/C34H35Cl2FN4O4/c1-2-45-28(42)18-38-22-11-13-24(14-12-22)40-16-15-27-30(34(40)44)29(25-7-4-8-26(36)31(25)37)32(41(27)19-20-9-10-20)33(43)39-23-6-3-5-21(35)17-23/h3-8,11-14,17,20,27,29-30,32,38H,2,9-10,15-16,18-19H2,1H3,(H,39,43)/t27-,29-,30+,32?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 653.58 g/mol, XLogP of 6.35, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146426388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).