(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

C34H30Cl2F2N4O2 — CID 53358943

IUPAC(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
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc3cc(C(N)=O)ccc3c2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C34H30Cl2F2N4O2/c1-33(2,3)16-27-34(17-39,24-12-10-21(35)15-26(24)37)28(23-5-4-6-25(36)29(23)38)30(42-27)32(44)41-22-11-9-18-13-20(31(40)43)8-7-19(18)14-22/h4-15,27-28,30,42H,16H2,1-3H3,(H2,40,43)(H,41,44)/t27-,28-,30+,34-/m0/s1
InChIKeyRDRMSBQUUBPANI-QGHWIGIDSA-N
MW635.54 g/mol
LogP7.48
Rot. Bonds6

About (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

(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 (PubChem CID 53358943) has the molecular formula C34H30Cl2F2N4O2 and a molecular weight of 635.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID53358943
Molecular FormulaC34H30Cl2F2N4O2
Molecular Weight635.54 g/mol
Exact Mass634.17
IUPAC Name(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
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc3cc(C(N)=O)ccc3c2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C34H30Cl2F2N4O2/c1-33(2,3)16-27-34(17-39,24-12-10-21(35)15-26(24)37)28(23-5-4-6-25(36)29(23)38)30(42-27)32(44)41-22-11-9-18-13-20(31(40)43)8-7-19(18)14-22/h4-15,27-28,30,42H,16H2,1-3H3,(H2,40,43)(H,41,44)/t27-,28-,30+,34-/m0/s1
InChIKeyRDRMSBQUUBPANI-QGHWIGIDSA-N
XLogP7.48
TPSA108.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.54
LogP ≤ 57.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc3cc(C(N)=O)ccc3c2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F.
What is the InChIKey of (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?
The InChIKey is RDRMSBQUUBPANI-QGHWIGIDSA-N. The full InChI is InChI=1S/C34H30Cl2F2N4O2/c1-33(2,3)16-27-34(17-39,24-12-10-21(35)15-26(24)37)28(23-5-4-6-25(36)29(23)38)30(42-27)32(44)41-22-11-9-18-13-20(31(40)43)8-7-19(18)14-22/h4-15,27-28,30,42H,16H2,1-3H3,(H2,40,43)(H,41,44)/t27-,28-,30+,34-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 635.54 g/mol, XLogP of 7.48, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 53358943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).