2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]guanidine

C27H35F9N8 — CID 143672517

About 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]guanidine

2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]guanidine (PubChem CID 143672517) has the molecular formula C27H35F9N8 and a molecular weight of 642.62 g/mol. Its IUPAC name is 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]guanidine.

Molecular Properties

• Compound Name: 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]guanidine
• PubChem CID: 143672517
• Molecular Formula: C27H35F9N8
• Molecular Weight: 642.62 g/mol
• Exact Mass: 642.28
• IUPAC Name: 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]guanidine
• SMILES: CCC(c1ncc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)/C(N)=N/N(C)N)N1CC[C@H](N(C)C)C1
• InChI: InChI=1S/C27H35F9N8/c1-5-22(43-7-6-21(15-43)41(2)3)23-17(10-20(12-39-23)27(34,35)36)14-44(24(37)40-42(4)38)13-16-8-18(25(28,29)30)11-19(9-16)26(31,32)33/h8-12,21-22H,5-7,13-15,38H2,1-4H3,(H2,37,40)/t21-,22?/m0/s1
• InChIKey: MYDGEQUZFJGBJP-HMTLIYDFSA-N
• XLogP: 5.26
• TPSA: 90.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.62
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]guanidine?

The IUPAC name of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]guanidine (CID 143672517) is 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]guanidine.

What is the SMILES notation for 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]guanidine?

The canonical SMILES for 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]guanidine is CCC(c1ncc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)/C(N)=N/N(C)N)N1CC[C@H](N(C)C)C1.

What is the InChIKey of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]guanidine?

The InChIKey is MYDGEQUZFJGBJP-HMTLIYDFSA-N. The full InChI is InChI=1S/C27H35F9N8/c1-5-22(43-7-6-21(15-43)41(2)3)23-17(10-20(12-39-23)27(34,35)36)14-44(24(37)40-42(4)38)13-16-8-18(25(28,29)30)11-19(9-16)26(31,32)33/h8-12,21-22H,5-7,13-15,38H2,1-4H3,(H2,37,40)/t21-,22?/m0/s1.

What are the key properties of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]guanidine?

2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]guanidine has a molecular weight of 642.62 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 143672517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).