2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[6,7-difluoro-2-[(2R)-2-[4-(2-phenylmethoxyethyl)cyclohexyl]pyrrolidin-1-yl]quinolin-3-yl]methyl]guanidine

C40H45F8N7O — CID 143574029

About 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[6,7-difluoro-2-[(2R)-2-[4-(2-phenylmethoxyethyl)cyclohexyl]pyrrolidin-1-yl]quinolin-3-yl]methyl]guanidine

2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[6,7-difluoro-2-[(2R)-2-[4-(2-phenylmethoxyethyl)cyclohexyl]pyrrolidin-1-yl]quinolin-3-yl]methyl]guanidine (PubChem CID 143574029) has the molecular formula C40H45F8N7O and a molecular weight of 791.83 g/mol. Its IUPAC name is 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[6,7-difluoro-2-[(2R)-2-[4-(2-phenylmethoxyethyl)cyclohexyl]pyrrolidin-1-yl]quinolin-3-yl]methyl]guanidine.

Molecular Properties

• Compound Name: 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[6,7-difluoro-2-[(2R)-2-[4-(2-phenylmethoxyethyl)cyclohexyl]pyrrolidin-1-yl]quinolin-3-yl]methyl]guanidine
• PubChem CID: 143574029
• Molecular Formula: C40H45F8N7O
• Molecular Weight: 791.83 g/mol
• Exact Mass: 791.36
• IUPAC Name: 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[6,7-difluoro-2-[(2R)-2-[4-(2-phenylmethoxyethyl)cyclohexyl]pyrrolidin-1-yl]quinolin-3-yl]methyl]guanidine
• SMILES: CN(N)/N=C(\N)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2cc(F)c(F)cc2nc1N1CCC[C@@H]1C1CCC(CCOCc2ccccc2)CC1
• InChI: InChI=1S/C40H45F8N7O/c1-53(50)52-38(49)54(22-27-16-31(39(43,44)45)20-32(17-27)40(46,47)48)23-30-18-29-19-33(41)34(42)21-35(29)51-37(30)55-14-5-8-36(55)28-11-9-25(10-12-28)13-15-56-24-26-6-3-2-4-7-26/h2-4,6-7,16-21,25,28,36H,5,8-15,22-24,50H2,1H3,(H2,49,52)/t25?,28?,36-/m1/s1
• InChIKey: NLGQRNBLTAFOCS-NZPPVPPJSA-N
• XLogP: 8.97
• TPSA: 96.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.83
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[6,7-difluoro-2-[(2R)-2-[4-(2-phenylmethoxyethyl)cyclohexyl]pyrrolidin-1-yl]quinolin-3-yl]methyl]guanidine?

The IUPAC name of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[6,7-difluoro-2-[(2R)-2-[4-(2-phenylmethoxyethyl)cyclohexyl]pyrrolidin-1-yl]quinolin-3-yl]methyl]guanidine (CID 143574029) is 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[6,7-difluoro-2-[(2R)-2-[4-(2-phenylmethoxyethyl)cyclohexyl]pyrrolidin-1-yl]quinolin-3-yl]methyl]guanidine.

What is the SMILES notation for 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[6,7-difluoro-2-[(2R)-2-[4-(2-phenylmethoxyethyl)cyclohexyl]pyrrolidin-1-yl]quinolin-3-yl]methyl]guanidine?

The canonical SMILES for 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[6,7-difluoro-2-[(2R)-2-[4-(2-phenylmethoxyethyl)cyclohexyl]pyrrolidin-1-yl]quinolin-3-yl]methyl]guanidine is CN(N)/N=C(\N)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2cc(F)c(F)cc2nc1N1CCC[C@@H]1C1CCC(CCOCc2ccccc2)CC1.

What is the InChIKey of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[6,7-difluoro-2-[(2R)-2-[4-(2-phenylmethoxyethyl)cyclohexyl]pyrrolidin-1-yl]quinolin-3-yl]methyl]guanidine?

The InChIKey is NLGQRNBLTAFOCS-NZPPVPPJSA-N. The full InChI is InChI=1S/C40H45F8N7O/c1-53(50)52-38(49)54(22-27-16-31(39(43,44)45)20-32(17-27)40(46,47)48)23-30-18-29-19-33(41)34(42)21-35(29)51-37(30)55-14-5-8-36(55)28-11-9-25(10-12-28)13-15-56-24-26-6-3-2-4-7-26/h2-4,6-7,16-21,25,28,36H,5,8-15,22-24,50H2,1H3,(H2,49,52)/t25?,28?,36-/m1/s1.

What are the key properties of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[6,7-difluoro-2-[(2R)-2-[4-(2-phenylmethoxyethyl)cyclohexyl]pyrrolidin-1-yl]quinolin-3-yl]methyl]guanidine?

2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[6,7-difluoro-2-[(2R)-2-[4-(2-phenylmethoxyethyl)cyclohexyl]pyrrolidin-1-yl]quinolin-3-yl]methyl]guanidine has a molecular weight of 791.83 g/mol, XLogP of 8.97, 12 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-[[6,7-difluoro-2-[(2R)-2-[4-(2-phenylmethoxyethyl)cyclohexyl]pyrrolidin-1-yl]quinolin-3-yl]methyl]guanidine is sourced from PubChem (CID 143574029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).