(2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclopropyl-2-hydroxyethyl)-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide

C27H29Cl2F2N3O4 — CID 67297164

IUPAC(2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclopropyl-2-hydroxyethyl)-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide
SMILESN#C[C@@]1(c2ccc(Cl)cc2F)[C@@H](C(CO)C2CC2)N[C@H](C(=O)NCC[C@H](O)CO)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C27H29Cl2F2N3O4/c28-15-6-7-19(21(30)10-15)27(13-32)22(17-2-1-3-20(29)23(17)31)24(26(38)33-9-8-16(37)11-35)34-25(27)18(12-36)14-4-5-14/h1-3,6-7,10,14,16,18,22,24-25,34-37H,4-5,8-9,11-12H2,(H,33,38)/t16-,18?,22+,24-,25+,27-/m0/s1
InChIKeyNEWLFDMQGVUHGE-NURBQBDBSA-N
MW568.45 g/mol
LogP3.04
Rot. Bonds10

About (2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclopropyl-2-hydroxyethyl)-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide

(2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclopropyl-2-hydroxyethyl)-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide (PubChem CID 67297164) has the molecular formula C27H29Cl2F2N3O4 and a molecular weight of 568.45 g/mol. Its IUPAC name is (2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclopropyl-2-hydroxyethyl)-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclopropyl-2-hydroxyethyl)-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide
PubChem CID67297164
Molecular FormulaC27H29Cl2F2N3O4
Molecular Weight568.45 g/mol
Exact Mass567.15
IUPAC Name(2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclopropyl-2-hydroxyethyl)-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide
SMILESN#C[C@@]1(c2ccc(Cl)cc2F)[C@@H](C(CO)C2CC2)N[C@H](C(=O)NCC[C@H](O)CO)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C27H29Cl2F2N3O4/c28-15-6-7-19(21(30)10-15)27(13-32)22(17-2-1-3-20(29)23(17)31)24(26(38)33-9-8-16(37)11-35)34-25(27)18(12-36)14-4-5-14/h1-3,6-7,10,14,16,18,22,24-25,34-37H,4-5,8-9,11-12H2,(H,33,38)/t16-,18?,22+,24-,25+,27-/m0/s1
InChIKeyNEWLFDMQGVUHGE-NURBQBDBSA-N
XLogP3.04
TPSA125.61 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.45
LogP ≤ 53.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclopropyl-2-hydroxyethyl)-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3R)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 59249410
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2-cyclopropyl-2-methylpropyl)-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide
CID 59249450
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclohexyl-2-hydroxyethyl)-N-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]pyrrolidine-2-carboxamide
CID 67366242
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclobutyl-2-hydroxyethyl)pyrrolidine-2-carboxylic acid
CID 67368044
(2R,3S,4R,5S)-5-(4-amino-2,2-dimethylbutyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide
CID 59249466
3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-[4-(methanesulfonamido)-2,2-dimethylbutyl]pyrrolidine-2-carboxamide
CID 86640435
[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclobutyl-2-hydroxyethyl)pyrrolidine-2-carboxylate
CID 67297052
3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-N-[(3R)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 86640350
3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 86653585
3-(3-chloro-2-fluorophenyl)-4-(4-chloro-3-methylphenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 86640375
(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide
CID 70237229
(2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 59249347

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclopropyl-2-hydroxyethyl)-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclopropyl-2-hydroxyethyl)-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide (CID 67297164) is (2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclopropyl-2-hydroxyethyl)-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclopropyl-2-hydroxyethyl)-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclopropyl-2-hydroxyethyl)-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide is N#C[C@@]1(c2ccc(Cl)cc2F)[C@@H](C(CO)C2CC2)N[C@H](C(=O)NCC[C@H](O)CO)[C@H]1c1cccc(Cl)c1F.
What is the InChIKey of (2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclopropyl-2-hydroxyethyl)-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide?
The InChIKey is NEWLFDMQGVUHGE-NURBQBDBSA-N. The full InChI is InChI=1S/C27H29Cl2F2N3O4/c28-15-6-7-19(21(30)10-15)27(13-32)22(17-2-1-3-20(29)23(17)31)24(26(38)33-9-8-16(37)11-35)34-25(27)18(12-36)14-4-5-14/h1-3,6-7,10,14,16,18,22,24-25,34-37H,4-5,8-9,11-12H2,(H,33,38)/t16-,18?,22+,24-,25+,27-/m0/s1.
What are the key properties of (2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclopropyl-2-hydroxyethyl)-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide?
(2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclopropyl-2-hydroxyethyl)-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide has a molecular weight of 568.45 g/mol, XLogP of 3.04, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclopropyl-2-hydroxyethyl)-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 67297164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).