1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

C25H26F3N7O — CID 145099861

About 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (PubChem CID 145099861) has the molecular formula C25H26F3N7O and a molecular weight of 497.53 g/mol. Its IUPAC name is 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
• PubChem CID: 145099861
• Molecular Formula: C25H26F3N7O
• Molecular Weight: 497.53 g/mol
• Exact Mass: 497.22
• IUPAC Name: 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
• SMILES: [H]/N=C/c1cc(NC(=O)N[C@H]2CN(CC(F)(F)F)C[C@@H]2c2ccccc2)ncc1Nc1ccnc(C)c1
• InChI: InChI=1S/C25H26F3N7O/c1-16-9-19(7-8-30-16)32-21-12-31-23(10-18(21)11-29)34-24(36)33-22-14-35(15-25(26,27)28)13-20(22)17-5-3-2-4-6-17/h2-12,20,22,29H,13-15H2,1H3,(H,30,32)(H2,31,33,34,36)/b29-11+/t20-,22+/m1/s1
• InChIKey: KSEJPDHHWWYMHR-IROFOXPUSA-N
• XLogP: 4.68
• TPSA: 106.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.53
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?

The IUPAC name of 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (CID 145099861) is 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.

What is the SMILES notation for 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?

The canonical SMILES for 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is [H]/N=C/c1cc(NC(=O)N[C@H]2CN(CC(F)(F)F)C[C@@H]2c2ccccc2)ncc1Nc1ccnc(C)c1.

What is the InChIKey of 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?

The InChIKey is KSEJPDHHWWYMHR-IROFOXPUSA-N. The full InChI is InChI=1S/C25H26F3N7O/c1-16-9-19(7-8-30-16)32-21-12-31-23(10-18(21)11-29)34-24(36)33-22-14-35(15-25(26,27)28)13-20(22)17-5-3-2-4-6-17/h2-12,20,22,29H,13-15H2,1H3,(H,30,32)(H2,31,33,34,36)/b29-11+/t20-,22+/m1/s1.

What are the key properties of 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?

1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea has a molecular weight of 497.53 g/mol, XLogP of 4.68, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 145099861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).