(2R,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)pyrrolidine-2-carboxamide

C31H32Cl2F2N6O2 — CID 129059590

IUPAC(2R,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)CC1N[C@@H](C(=O)Nc2cnc(N3CCOCC3)nc2)C(c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C31H32Cl2F2N6O2/c1-30(2,3)14-24-31(17-36,21-8-7-18(32)13-23(21)34)25(20-5-4-6-22(33)26(20)35)27(40-24)28(42)39-19-15-37-29(38-16-19)41-9-11-43-12-10-41/h4-8,13,15-16,24-25,27,40H,9-12,14H2,1-3H3,(H,39,42)/t24?,25?,27-,31+/m1/s1
InChIKeyNQBGMNKKIKHTAG-KUGLMNQCSA-N
MW629.54 g/mol
LogP5.86
Rot. Bonds6

About (2R,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)pyrrolidine-2-carboxamide

(2R,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)pyrrolidine-2-carboxamide (PubChem CID 129059590) has the molecular formula C31H32Cl2F2N6O2 and a molecular weight of 629.54 g/mol. Its IUPAC name is (2R,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)pyrrolidine-2-carboxamide
PubChem CID129059590
Molecular FormulaC31H32Cl2F2N6O2
Molecular Weight629.54 g/mol
Exact Mass628.19
IUPAC Name(2R,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)CC1N[C@@H](C(=O)Nc2cnc(N3CCOCC3)nc2)C(c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C31H32Cl2F2N6O2/c1-30(2,3)14-24-31(17-36,21-8-7-18(32)13-23(21)34)25(20-5-4-6-22(33)26(20)35)27(40-24)28(42)39-19-15-37-29(38-16-19)41-9-11-43-12-10-41/h4-8,13,15-16,24-25,27,40H,9-12,14H2,1-3H3,(H,39,42)/t24?,25?,27-,31+/m1/s1
InChIKeyNQBGMNKKIKHTAG-KUGLMNQCSA-N
XLogP5.86
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.54
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)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-5-(2,2-dimethylpropyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-2-carboxamide
CID 59249454
N-(4-acetamidophenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 75096519
3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(5-methyl-2-pyridinyl)pyrrolidine-2-carboxamide
CID 123662006
3-[[(2R,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid
CID 148936526
(2R,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(6-oxo-1H-pyridin-3-yl)pyrrolidine-2-carboxamide
CID 143958678
2-[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]phenyl]acetic acid
CID 59249266
(4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 138110054
(2S,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 59249429
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(1H-pyrrol-2-yl)pyrrolidine-2-carboxamide
CID 150856287
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-(2-hydroxyethoxy)phenyl]pyrrolidine-2-carboxamide
CID 59369741
(3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-(6-chloropyridazin-3-yl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 59249502
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;ethane
CID 138958210

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)pyrrolidine-2-carboxamide (CID 129059590) is (2R,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)pyrrolidine-2-carboxamide is CC(C)(C)CC1N[C@@H](C(=O)Nc2cnc(N3CCOCC3)nc2)C(c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F.
What is the InChIKey of (2R,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)pyrrolidine-2-carboxamide?
The InChIKey is NQBGMNKKIKHTAG-KUGLMNQCSA-N. The full InChI is InChI=1S/C31H32Cl2F2N6O2/c1-30(2,3)14-24-31(17-36,21-8-7-18(32)13-23(21)34)25(20-5-4-6-22(33)26(20)35)27(40-24)28(42)39-19-15-37-29(38-16-19)41-9-11-43-12-10-41/h4-8,13,15-16,24-25,27,40H,9-12,14H2,1-3H3,(H,39,42)/t24?,25?,27-,31+/m1/s1.
What are the key properties of (2R,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)pyrrolidine-2-carboxamide?
(2R,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 629.54 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 129059590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).