6-[(2S)-1-(3-cyclohexylprop-1-en-2-yl)pyrrolidin-2-yl]-N-(2,4-difluorophenyl)-N-methylpyridin-2-amine;2-(methylamino)propanamide

C29H41F2N5O — CID 143118384

About 6-[(2S)-1-(3-cyclohexylprop-1-en-2-yl)pyrrolidin-2-yl]-N-(2,4-difluorophenyl)-N-methylpyridin-2-amine;2-(methylamino)propanamide

6-[(2S)-1-(3-cyclohexylprop-1-en-2-yl)pyrrolidin-2-yl]-N-(2,4-difluorophenyl)-N-methylpyridin-2-amine;2-(methylamino)propanamide (PubChem CID 143118384) has the molecular formula C29H41F2N5O and a molecular weight of 513.68 g/mol. Its IUPAC name is 6-[(2S)-1-(3-cyclohexylprop-1-en-2-yl)pyrrolidin-2-yl]-N-(2,4-difluorophenyl)-N-methylpyridin-2-amine;2-(methylamino)propanamide.

Molecular Properties

• Compound Name: 6-[(2S)-1-(3-cyclohexylprop-1-en-2-yl)pyrrolidin-2-yl]-N-(2,4-difluorophenyl)-N-methylpyridin-2-amine;2-(methylamino)propanamide
• PubChem CID: 143118384
• Molecular Formula: C29H41F2N5O
• Molecular Weight: 513.68 g/mol
• Exact Mass: 513.33
• IUPAC Name: 6-[(2S)-1-(3-cyclohexylprop-1-en-2-yl)pyrrolidin-2-yl]-N-(2,4-difluorophenyl)-N-methylpyridin-2-amine;2-(methylamino)propanamide
• SMILES: C=C(CC1CCCCC1)N1CCC[C@H]1c1cccc(N(C)c2ccc(F)cc2F)n1.CNC(C)C(N)=O
• InChI: InChI=1S/C25H31F2N3.C4H10N2O/c1-18(16-19-8-4-3-5-9-19)30-15-7-11-24(30)22-10-6-12-25(28-22)29(2)23-14-13-20(26)17-21(23)27;1-3(6-2)4(5)7/h6,10,12-14,17,19,24H,1,3-5,7-9,11,15-16H2,2H3;3,6H,1-2H3,(H2,5,7)/t24-;/m0./s1
• InChIKey: YPSLSJYIYGUIIT-JIDHJSLPSA-N
• XLogP: 5.83
• TPSA: 74.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.68
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-1-(3-cyclohexylprop-1-en-2-yl)pyrrolidin-2-yl]-N-(2,4-difluorophenyl)-N-methylpyridin-2-amine;2-(methylamino)propanamide?

The IUPAC name of 6-[(2S)-1-(3-cyclohexylprop-1-en-2-yl)pyrrolidin-2-yl]-N-(2,4-difluorophenyl)-N-methylpyridin-2-amine;2-(methylamino)propanamide (CID 143118384) is 6-[(2S)-1-(3-cyclohexylprop-1-en-2-yl)pyrrolidin-2-yl]-N-(2,4-difluorophenyl)-N-methylpyridin-2-amine;2-(methylamino)propanamide.

What is the SMILES notation for 6-[(2S)-1-(3-cyclohexylprop-1-en-2-yl)pyrrolidin-2-yl]-N-(2,4-difluorophenyl)-N-methylpyridin-2-amine;2-(methylamino)propanamide?

The canonical SMILES for 6-[(2S)-1-(3-cyclohexylprop-1-en-2-yl)pyrrolidin-2-yl]-N-(2,4-difluorophenyl)-N-methylpyridin-2-amine;2-(methylamino)propanamide is C=C(CC1CCCCC1)N1CCC[C@H]1c1cccc(N(C)c2ccc(F)cc2F)n1.CNC(C)C(N)=O.

What is the InChIKey of 6-[(2S)-1-(3-cyclohexylprop-1-en-2-yl)pyrrolidin-2-yl]-N-(2,4-difluorophenyl)-N-methylpyridin-2-amine;2-(methylamino)propanamide?

The InChIKey is YPSLSJYIYGUIIT-JIDHJSLPSA-N. The full InChI is InChI=1S/C25H31F2N3.C4H10N2O/c1-18(16-19-8-4-3-5-9-19)30-15-7-11-24(30)22-10-6-12-25(28-22)29(2)23-14-13-20(26)17-21(23)27;1-3(6-2)4(5)7/h6,10,12-14,17,19,24H,1,3-5,7-9,11,15-16H2,2H3;3,6H,1-2H3,(H2,5,7)/t24-;/m0./s1.

What are the key properties of 6-[(2S)-1-(3-cyclohexylprop-1-en-2-yl)pyrrolidin-2-yl]-N-(2,4-difluorophenyl)-N-methylpyridin-2-amine;2-(methylamino)propanamide?

6-[(2S)-1-(3-cyclohexylprop-1-en-2-yl)pyrrolidin-2-yl]-N-(2,4-difluorophenyl)-N-methylpyridin-2-amine;2-(methylamino)propanamide has a molecular weight of 513.68 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2S)-1-(3-cyclohexylprop-1-en-2-yl)pyrrolidin-2-yl]-N-(2,4-difluorophenyl)-N-methylpyridin-2-amine;2-(methylamino)propanamide is sourced from PubChem (CID 143118384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).