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]naphthalene-2-carboxylic acid

C34H29Cl2F2N3O3 — CID 59249677

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]naphthalene-2-carboxylic acid
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc3cc(C(=O)O)ccc3c2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C34H29Cl2F2N3O3/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(41-27)31(42)40-22-11-9-18-13-20(32(43)44)8-7-19(18)14-22/h4-15,27-28,30,41H,16H2,1-3H3,(H,40,42)(H,43,44)/t27-,28-,30+,34-/m0/s1
InChIKeyUMMYJMRFNJKFMP-QGHWIGIDSA-N
MW636.53 g/mol
LogP8.08
Rot. Bonds6

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]naphthalene-2-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]naphthalene-2-carboxylic acid (PubChem CID 59249677) has the molecular formula C34H29Cl2F2N3O3 and a molecular weight of 636.53 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]naphthalene-2-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]naphthalene-2-carboxylic acid
PubChem CID59249677
Molecular FormulaC34H29Cl2F2N3O3
Molecular Weight636.53 g/mol
Exact Mass635.16
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]naphthalene-2-carboxylic acid
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc3cc(C(=O)O)ccc3c2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C34H29Cl2F2N3O3/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(41-27)31(42)40-22-11-9-18-13-20(32(43)44)8-7-19(18)14-22/h4-15,27-28,30,41H,16H2,1-3H3,(H,40,42)(H,43,44)/t27-,28-,30+,34-/m0/s1
InChIKeyUMMYJMRFNJKFMP-QGHWIGIDSA-N
XLogP8.08
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.53
LogP ≤ 58.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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]naphthalene-2-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]naphthalene-2-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]naphthalene-2-carboxylic acid (CID 59249677) 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]naphthalene-2-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]naphthalene-2-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]naphthalene-2-carboxylic acid is CC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc3cc(C(=O)O)ccc3c2)[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]naphthalene-2-carboxylic acid?
The InChIKey is UMMYJMRFNJKFMP-QGHWIGIDSA-N. The full InChI is InChI=1S/C34H29Cl2F2N3O3/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(41-27)31(42)40-22-11-9-18-13-20(32(43)44)8-7-19(18)14-22/h4-15,27-28,30,41H,16H2,1-3H3,(H,40,42)(H,43,44)/t27-,28-,30+,34-/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]naphthalene-2-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]naphthalene-2-carboxylic acid has a molecular weight of 636.53 g/mol, XLogP of 8.08, 6 rotatable bonds, 3 hydrogen bond donors, and 4 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]naphthalene-2-carboxylic acid is sourced from PubChem (CID 59249677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).