(2S)-2-(aminomethyl)-3-[2-[(3R)-3-(2-chloro-6-fluoro-3-methylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]propanamide

C28H30Cl3FN4O2S — CID 69081610

About (2S)-2-(aminomethyl)-3-[2-[(3R)-3-(2-chloro-6-fluoro-3-methylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]propanamide

(2S)-2-(aminomethyl)-3-[2-[(3R)-3-(2-chloro-6-fluoro-3-methylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]propanamide (PubChem CID 69081610) has the molecular formula C28H30Cl3FN4O2S and a molecular weight of 612.00 g/mol. Its IUPAC name is (2S)-2-(aminomethyl)-3-[2-[(3R)-3-(2-chloro-6-fluoro-3-methylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-(aminomethyl)-3-[2-[(3R)-3-(2-chloro-6-fluoro-3-methylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]propanamide
• PubChem CID: 69081610
• Molecular Formula: C28H30Cl3FN4O2S
• Molecular Weight: 612.00 g/mol
• Exact Mass: 610.11
• IUPAC Name: (2S)-2-(aminomethyl)-3-[2-[(3R)-3-(2-chloro-6-fluoro-3-methylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]propanamide
• SMILES: Cc1ccc(F)c(O[C@@H]2CCN(c3ncc(C[C@@H](CN)C(=O)N(Cc4cccc(Cl)c4Cl)C4CC4)s3)C2)c1Cl
• InChI: InChI=1S/C28H30Cl3FN4O2S/c1-16-5-8-23(32)26(24(16)30)38-20-9-10-35(15-20)28-34-13-21(39-28)11-18(12-33)27(37)36(19-6-7-19)14-17-3-2-4-22(29)25(17)31/h2-5,8,13,18-20H,6-7,9-12,14-15,33H2,1H3/t18-,20+/m0/s1
• InChIKey: OEOQLXWFRYVTKY-AZUAARDMSA-N
• XLogP: 6.52
• TPSA: 71.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.00
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(aminomethyl)-3-[2-[(3R)-3-(2-chloro-6-fluoro-3-methylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]propanamide?

The IUPAC name of (2S)-2-(aminomethyl)-3-[2-[(3R)-3-(2-chloro-6-fluoro-3-methylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]propanamide (CID 69081610) is (2S)-2-(aminomethyl)-3-[2-[(3R)-3-(2-chloro-6-fluoro-3-methylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]propanamide.

What is the SMILES notation for (2S)-2-(aminomethyl)-3-[2-[(3R)-3-(2-chloro-6-fluoro-3-methylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]propanamide?

The canonical SMILES for (2S)-2-(aminomethyl)-3-[2-[(3R)-3-(2-chloro-6-fluoro-3-methylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]propanamide is Cc1ccc(F)c(O[C@@H]2CCN(c3ncc(C[C@@H](CN)C(=O)N(Cc4cccc(Cl)c4Cl)C4CC4)s3)C2)c1Cl.

What is the InChIKey of (2S)-2-(aminomethyl)-3-[2-[(3R)-3-(2-chloro-6-fluoro-3-methylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]propanamide?

The InChIKey is OEOQLXWFRYVTKY-AZUAARDMSA-N. The full InChI is InChI=1S/C28H30Cl3FN4O2S/c1-16-5-8-23(32)26(24(16)30)38-20-9-10-35(15-20)28-34-13-21(39-28)11-18(12-33)27(37)36(19-6-7-19)14-17-3-2-4-22(29)25(17)31/h2-5,8,13,18-20H,6-7,9-12,14-15,33H2,1H3/t18-,20+/m0/s1.

What are the key properties of (2S)-2-(aminomethyl)-3-[2-[(3R)-3-(2-chloro-6-fluoro-3-methylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]propanamide?

(2S)-2-(aminomethyl)-3-[2-[(3R)-3-(2-chloro-6-fluoro-3-methylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]propanamide has a molecular weight of 612.00 g/mol, XLogP of 6.52, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(aminomethyl)-3-[2-[(3R)-3-(2-chloro-6-fluoro-3-methylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]propanamide is sourced from PubChem (CID 69081610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).