(2R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidine-2-carboxamide

C30H27Cl2F2N7O — CID 123843706

IUPAC(2R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(-c3nn[nH]n3)cc2)C(c2cccc(Cl)c2F)C1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C30H27Cl2F2N7O/c1-29(2,3)14-23-30(15-35,20-12-9-17(31)13-22(20)33)24(19-5-4-6-21(32)25(19)34)26(37-23)28(42)36-18-10-7-16(8-11-18)27-38-40-41-39-27/h4-13,23-24,26,37H,14H2,1-3H3,(H,36,42)(H,38,39,40,41)/t23-,24?,26+,30?/m0/s1
InChIKeyPUCYMLYZNYSYQE-WAHPSZQNSA-N
MW610.50 g/mol
LogP6.41
Rot. Bonds6

About (2R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidine-2-carboxamide

(2R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 123843706) has the molecular formula C30H27Cl2F2N7O and a molecular weight of 610.50 g/mol. Its IUPAC name is (2R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidine-2-carboxamide
PubChem CID123843706
Molecular FormulaC30H27Cl2F2N7O
Molecular Weight610.50 g/mol
Exact Mass609.16
IUPAC Name(2R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(-c3nn[nH]n3)cc2)C(c2cccc(Cl)c2F)C1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C30H27Cl2F2N7O/c1-29(2,3)14-23-30(15-35,20-12-9-17(31)13-22(20)33)24(19-5-4-6-21(32)25(19)34)26(37-23)28(42)36-18-10-7-16(8-11-18)27-38-40-41-39-27/h4-13,23-24,26,37H,14H2,1-3H3,(H,36,42)(H,38,39,40,41)/t23-,24?,26+,30?/m0/s1
InChIKeyPUCYMLYZNYSYQE-WAHPSZQNSA-N
XLogP6.41
TPSA119.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.50
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-acetamidophenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 75096519
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
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,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
(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
(2R,3S,4R,5S)-N-(6-carbamoylnaphthalen-2-yl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 53358943
(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
(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
methyl 3-[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]propanoate
CID 53357489
methyl 2-chloro-4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoate
CID 67378599
(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
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

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidine-2-carboxamide (CID 123843706) is (2R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidine-2-carboxamide is CC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(-c3nn[nH]n3)cc2)C(c2cccc(Cl)c2F)C1(C#N)c1ccc(Cl)cc1F.
What is the InChIKey of (2R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is PUCYMLYZNYSYQE-WAHPSZQNSA-N. The full InChI is InChI=1S/C30H27Cl2F2N7O/c1-29(2,3)14-23-30(15-35,20-12-9-17(31)13-22(20)33)24(19-5-4-6-21(32)25(19)34)26(37-23)28(42)36-18-10-7-16(8-11-18)27-38-40-41-39-27/h4-13,23-24,26,37H,14H2,1-3H3,(H,36,42)(H,38,39,40,41)/t23-,24?,26+,30?/m0/s1.
What are the key properties of (2R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidine-2-carboxamide?
(2R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 610.50 g/mol, XLogP of 6.41, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123843706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).