(2R,3S,4R,5S)-N-(4-carbamoyl-2-methoxyphenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide

C31H30Cl2F2N4O3 — CID 53357229

IUPAC(2R,3S,4R,5S)-N-(4-carbamoyl-2-methoxyphenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
SMILESCOc1cc(C(N)=O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C31H30Cl2F2N4O3/c1-30(2,3)14-24-31(15-36,19-10-9-17(32)13-21(19)34)25(18-6-5-7-20(33)26(18)35)27(39-24)29(41)38-22-11-8-16(28(37)40)12-23(22)42-4/h5-13,24-25,27,39H,14H2,1-4H3,(H2,37,40)(H,38,41)/t24-,25-,27+,31-/m0/s1
InChIKeyZXXPJURCAZXYOO-LJQIRTBHSA-N
MW615.51 g/mol
LogP6.34
Rot. Bonds7

About (2R,3S,4R,5S)-N-(4-carbamoyl-2-methoxyphenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide

(2R,3S,4R,5S)-N-(4-carbamoyl-2-methoxyphenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide (PubChem CID 53357229) has the molecular formula C31H30Cl2F2N4O3 and a molecular weight of 615.51 g/mol. Its IUPAC name is (2R,3S,4R,5S)-N-(4-carbamoyl-2-methoxyphenyl)-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-(4-carbamoyl-2-methoxyphenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
PubChem CID53357229
Molecular FormulaC31H30Cl2F2N4O3
Molecular Weight615.51 g/mol
Exact Mass614.17
IUPAC Name(2R,3S,4R,5S)-N-(4-carbamoyl-2-methoxyphenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
SMILESCOc1cc(C(N)=O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C31H30Cl2F2N4O3/c1-30(2,3)14-24-31(15-36,19-10-9-17(32)13-21(19)34)25(18-6-5-7-20(33)26(18)35)27(39-24)29(41)38-22-11-8-16(28(37)40)12-23(22)42-4/h5-13,24-25,27,39H,14H2,1-4H3,(H2,37,40)(H,38,41)/t24-,25-,27+,31-/m0/s1
InChIKeyZXXPJURCAZXYOO-LJQIRTBHSA-N
XLogP6.34
TPSA117.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.51
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,3S,4R,5S)-N-(4-carbamoyl-2-methoxyphenyl)-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-(4-carbamoyl-2-methoxyphenyl)-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-(4-carbamoyl-2-methoxyphenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide (CID 53357229) is (2R,3S,4R,5S)-N-(4-carbamoyl-2-methoxyphenyl)-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-(4-carbamoyl-2-methoxyphenyl)-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-(4-carbamoyl-2-methoxyphenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide is COc1cc(C(N)=O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F.
What is the InChIKey of (2R,3S,4R,5S)-N-(4-carbamoyl-2-methoxyphenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?
The InChIKey is ZXXPJURCAZXYOO-LJQIRTBHSA-N. The full InChI is InChI=1S/C31H30Cl2F2N4O3/c1-30(2,3)14-24-31(15-36,19-10-9-17(32)13-21(19)34)25(18-6-5-7-20(33)26(18)35)27(39-24)29(41)38-22-11-8-16(28(37)40)12-23(22)42-4/h5-13,24-25,27,39H,14H2,1-4H3,(H2,37,40)(H,38,41)/t24-,25-,27+,31-/m0/s1.
What are the key properties of (2R,3S,4R,5S)-N-(4-carbamoyl-2-methoxyphenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?
(2R,3S,4R,5S)-N-(4-carbamoyl-2-methoxyphenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 615.51 g/mol, XLogP of 6.34, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-N-(4-carbamoyl-2-methoxyphenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 53357229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).