6-[[[(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]pyridine-3-carboxylic acid

C30H28Cl2F2N4O3 — CID 53357487

IUPAC6-[[[(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]pyridine-3-carboxylic acid
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)NCc2ccc(C(=O)O)cn2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C30H28Cl2F2N4O3/c1-29(2,3)12-23-30(15-35,20-10-8-17(31)11-22(20)33)24(19-5-4-6-21(32)25(19)34)26(38-23)27(39)37-14-18-9-7-16(13-36-18)28(40)41/h4-11,13,23-24,26,38H,12,14H2,1-3H3,(H,37,39)(H,40,41)/t23-,24-,26+,30-/m0/s1
InChIKeyXOJFFCAKUUVRTK-FQFMIMTMSA-N
MW601.48 g/mol
LogP6.00
Rot. Bonds7

About 6-[[[(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]pyridine-3-carboxylic acid

6-[[[(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]pyridine-3-carboxylic acid (PubChem CID 53357487) has the molecular formula C30H28Cl2F2N4O3 and a molecular weight of 601.48 g/mol. Its IUPAC name is 6-[[[(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]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[[(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]pyridine-3-carboxylic acid
PubChem CID53357487
Molecular FormulaC30H28Cl2F2N4O3
Molecular Weight601.48 g/mol
Exact Mass600.15
IUPAC Name6-[[[(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]pyridine-3-carboxylic acid
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)NCc2ccc(C(=O)O)cn2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C30H28Cl2F2N4O3/c1-29(2,3)12-23-30(15-35,20-10-8-17(31)11-22(20)33)24(19-5-4-6-21(32)25(19)34)26(38-23)27(39)37-14-18-9-7-16(13-36-18)28(40)41/h4-11,13,23-24,26,38H,12,14H2,1-3H3,(H,37,39)(H,40,41)/t23-,24-,26+,30-/m0/s1
InChIKeyXOJFFCAKUUVRTK-FQFMIMTMSA-N
XLogP6.00
TPSA115.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.48
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-[[[(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]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[[(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]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[[(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]pyridine-3-carboxylic acid (CID 53357487) is 6-[[[(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]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[[(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]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[[(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]pyridine-3-carboxylic acid is CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCc2ccc(C(=O)O)cn2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F.
What is the InChIKey of 6-[[[(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]pyridine-3-carboxylic acid?
The InChIKey is XOJFFCAKUUVRTK-FQFMIMTMSA-N. The full InChI is InChI=1S/C30H28Cl2F2N4O3/c1-29(2,3)12-23-30(15-35,20-10-8-17(31)11-22(20)33)24(19-5-4-6-21(32)25(19)34)26(38-23)27(39)37-14-18-9-7-16(13-36-18)28(40)41/h4-11,13,23-24,26,38H,12,14H2,1-3H3,(H,37,39)(H,40,41)/t23-,24-,26+,30-/m0/s1.
What are the key properties of 6-[[[(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]pyridine-3-carboxylic acid?
6-[[[(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]pyridine-3-carboxylic acid has a molecular weight of 601.48 g/mol, XLogP of 6.00, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[(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]pyridine-3-carboxylic acid is sourced from PubChem (CID 53357487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).