(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

C33H39Cl2F2N3O4 — CID 67366242

IUPAC(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
SMILESCC1(C)OC[C@H](CCNC(=O)[C@@H]2N[C@@H](C(CO)C3CCCCC3)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)O1
InChIInChI=1S/C33H39Cl2F2N3O4/c1-32(2)43-17-21(44-32)13-14-39-31(42)29-27(22-9-6-10-25(35)28(22)37)33(18-38,24-12-11-20(34)15-26(24)36)30(40-29)23(16-41)19-7-4-3-5-8-19/h6,9-12,15,19,21,23,27,29-30,40-41H,3-5,7-8,13-14,16-17H2,1-2H3,(H,39,42)/t21-,23?,27-,29+,30-,33+/m0/s1
InChIKeyLCHSWLVDNQKUBC-GJLZCMFDSA-N
MW650.59 g/mol
LogP6.00
Rot. Bonds9

About (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

(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 (PubChem CID 67366242) has the molecular formula C33H39Cl2F2N3O4 and a molecular weight of 650.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67366242
Molecular FormulaC33H39Cl2F2N3O4
Molecular Weight650.59 g/mol
Exact Mass649.23
IUPAC Name(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
SMILESCC1(C)OC[C@H](CCNC(=O)[C@@H]2N[C@@H](C(CO)C3CCCCC3)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)O1
InChIInChI=1S/C33H39Cl2F2N3O4/c1-32(2)43-17-21(44-32)13-14-39-31(42)29-27(22-9-6-10-25(35)28(22)37)33(18-38,24-12-11-20(34)15-26(24)36)30(40-29)23(16-41)19-7-4-3-5-8-19/h6,9-12,15,19,21,23,27,29-30,40-41H,3-5,7-8,13-14,16-17H2,1-2H3,(H,39,42)/t21-,23?,27-,29+,30-,33+/m0/s1
InChIKeyLCHSWLVDNQKUBC-GJLZCMFDSA-N
XLogP6.00
TPSA103.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.59
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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)-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
[(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
(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)-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
(2S,5R,6S,7R)-2-tert-butyl-6-(3-chloro-2-fluorophenyl)-7-(4-chloro-3-fluorophenyl)-7-cyano-N-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4-azaspiro[2.4]heptane-5-carboxamide
CID 163839746
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-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-[4-(methanesulfonamido)-2,2-dimethylbutyl]pyrrolidine-2-carboxamide
CID 86640435
methyl 2-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate
CID 172731255
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-methylcyclohexyl)pyrrolidine-2-carboxamide
CID 68619045
(1R,2S,3R,8S)-1-amino-2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-fluorophenyl)-N-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-6,6-dimethyl-3,5,7,8-tetrahydro-2H-pyrrolizine-3-carboxamide
CID 163711759

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-(1-cyclohexyl-2-hydroxyethyl)-N-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)OC[C@H](CCNC(=O)[C@@H]2N[C@@H](C(CO)C3CCCCC3)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)O1.
What is the InChIKey of (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?
The InChIKey is LCHSWLVDNQKUBC-GJLZCMFDSA-N. The full InChI is InChI=1S/C33H39Cl2F2N3O4/c1-32(2)43-17-21(44-32)13-14-39-31(42)29-27(22-9-6-10-25(35)28(22)37)33(18-38,24-12-11-20(34)15-26(24)36)30(40-29)23(16-41)19-7-4-3-5-8-19/h6,9-12,15,19,21,23,27,29-30,40-41H,3-5,7-8,13-14,16-17H2,1-2H3,(H,39,42)/t21-,23?,27-,29+,30-,33+/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-(1-cyclohexyl-2-hydroxyethyl)-N-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]pyrrolidine-2-carboxamide?
(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 has a molecular weight of 650.59 g/mol, XLogP of 6.00, 9 rotatable bonds, 3 hydrogen bond donors, and 6 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-(1-cyclohexyl-2-hydroxyethyl)-N-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 67366242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).