[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidin-2-yl] N-[(3S)-3,4-dihydroxybutyl]carbamate

C31H33Cl2F2N3O5 — CID 70942206

IUPAC[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidin-2-yl] N-[(3S)-3,4-dihydroxybutyl]carbamate
SMILESCc1ccc(C(C)(C)C[C@@H]2N[C@H](OC(=O)NCC[C@H](O)CO)[C@H](c3cccc(Cl)c3F)[C@@]2(C#N)c2ccc(Cl)cc2F)o1
InChIInChI=1S/C31H33Cl2F2N3O5/c1-17-7-10-25(42-17)30(2,3)14-24-31(16-36,21-9-8-18(32)13-23(21)34)26(20-5-4-6-22(33)27(20)35)28(38-24)43-29(41)37-12-11-19(40)15-39/h4-10,13,19,24,26,28,38-40H,11-12,14-15H2,1-3H3,(H,37,41)/t19-,24-,26-,28+,31-/m0/s1
InChIKeyMUBSCGTXSANYFN-ZDXXSAJZSA-N
MW636.52 g/mol
LogP5.85
Rot. Bonds10

About [(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidin-2-yl] N-[(3S)-3,4-dihydroxybutyl]carbamate

[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidin-2-yl] N-[(3S)-3,4-dihydroxybutyl]carbamate (PubChem CID 70942206) has the molecular formula C31H33Cl2F2N3O5 and a molecular weight of 636.52 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidin-2-yl] N-[(3S)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidin-2-yl] N-[(3S)-3,4-dihydroxybutyl]carbamate
PubChem CID70942206
Molecular FormulaC31H33Cl2F2N3O5
Molecular Weight636.52 g/mol
Exact Mass635.18
IUPAC Name[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidin-2-yl] N-[(3S)-3,4-dihydroxybutyl]carbamate
SMILESCc1ccc(C(C)(C)C[C@@H]2N[C@H](OC(=O)NCC[C@H](O)CO)[C@H](c3cccc(Cl)c3F)[C@@]2(C#N)c2ccc(Cl)cc2F)o1
InChIInChI=1S/C31H33Cl2F2N3O5/c1-17-7-10-25(42-17)30(2,3)14-24-31(16-36,21-9-8-18(32)13-23(21)34)26(20-5-4-6-22(33)27(20)35)28(38-24)43-29(41)37-12-11-19(40)15-39/h4-10,13,19,24,26,28,38-40H,11-12,14-15H2,1-3H3,(H,37,41)/t19-,24-,26-,28+,31-/m0/s1
InChIKeyMUBSCGTXSANYFN-ZDXXSAJZSA-N
XLogP5.85
TPSA127.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.52
LogP ≤ 55.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidin-2-yl] N-[(3S)-3,4-dihydroxybutyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidin-2-yl] N-[(3S)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of [(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidin-2-yl] N-[(3S)-3,4-dihydroxybutyl]carbamate (CID 70942206) is [(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidin-2-yl] N-[(3S)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for [(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidin-2-yl] N-[(3S)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for [(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidin-2-yl] N-[(3S)-3,4-dihydroxybutyl]carbamate is Cc1ccc(C(C)(C)C[C@@H]2N[C@H](OC(=O)NCC[C@H](O)CO)[C@H](c3cccc(Cl)c3F)[C@@]2(C#N)c2ccc(Cl)cc2F)o1.
What is the InChIKey of [(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidin-2-yl] N-[(3S)-3,4-dihydroxybutyl]carbamate?
The InChIKey is MUBSCGTXSANYFN-ZDXXSAJZSA-N. The full InChI is InChI=1S/C31H33Cl2F2N3O5/c1-17-7-10-25(42-17)30(2,3)14-24-31(16-36,21-9-8-18(32)13-23(21)34)26(20-5-4-6-22(33)27(20)35)28(38-24)43-29(41)37-12-11-19(40)15-39/h4-10,13,19,24,26,28,38-40H,11-12,14-15H2,1-3H3,(H,37,41)/t19-,24-,26-,28+,31-/m0/s1.
What are the key properties of [(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidin-2-yl] N-[(3S)-3,4-dihydroxybutyl]carbamate?
[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidin-2-yl] N-[(3S)-3,4-dihydroxybutyl]carbamate has a molecular weight of 636.52 g/mol, XLogP of 5.85, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidin-2-yl] N-[(3S)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 70942206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).