(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide

C27H34F3N9O — CID 145433314

About (2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide

(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 145433314) has the molecular formula C27H34F3N9O and a molecular weight of 557.63 g/mol. Its IUPAC name is (2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
• PubChem CID: 145433314
• Molecular Formula: C27H34F3N9O
• Molecular Weight: 557.63 g/mol
• Exact Mass: 557.28
• IUPAC Name: (2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
• SMILES: N#Cc1ccc(CCNC(=O)[C@@H]2CCCN2c2cc(N3CCC(CCN=C(N)N)CC3)nc(C(F)(F)F)n2)cc1
• InChI: InChI=1S/C27H34F3N9O/c28-27(29,30)25-36-22(38-14-9-19(10-15-38)8-12-35-26(32)33)16-23(37-25)39-13-1-2-21(39)24(40)34-11-7-18-3-5-20(17-31)6-4-18/h3-6,16,19,21H,1-2,7-15H2,(H,34,40)(H4,32,33,35)/t21-/m0/s1
• InChIKey: GONSFZIOWBJBEI-NRFANRHFSA-N
• XLogP: 2.57
• TPSA: 149.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.63
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide (CID 145433314) is (2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide is N#Cc1ccc(CCNC(=O)[C@@H]2CCCN2c2cc(N3CCC(CCN=C(N)N)CC3)nc(C(F)(F)F)n2)cc1.

What is the InChIKey of (2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide?

The InChIKey is GONSFZIOWBJBEI-NRFANRHFSA-N. The full InChI is InChI=1S/C27H34F3N9O/c28-27(29,30)25-36-22(38-14-9-19(10-15-38)8-12-35-26(32)33)16-23(37-25)39-13-1-2-21(39)24(40)34-11-7-18-3-5-20(17-31)6-4-18/h3-6,16,19,21H,1-2,7-15H2,(H,34,40)(H4,32,33,35)/t21-/m0/s1.

What are the key properties of (2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide?

(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 557.63 g/mol, XLogP of 2.57, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 145433314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).