propan-2-yl 2-[(3R)-3-[[3-[[1-(2-chloro-6-fluorophenyl)propan-2-ylamino]methyl]phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylate

C32H40ClFN4O2 — CID 67322603

About propan-2-yl 2-[(3R)-3-[[3-[[1-(2-chloro-6-fluorophenyl)propan-2-ylamino]methyl]phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylate

propan-2-yl 2-[(3R)-3-[[3-[[1-(2-chloro-6-fluorophenyl)propan-2-ylamino]methyl]phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylate (PubChem CID 67322603) has the molecular formula C32H40ClFN4O2 and a molecular weight of 567.15 g/mol. Its IUPAC name is propan-2-yl 2-[(3R)-3-[[3-[[1-(2-chloro-6-fluorophenyl)propan-2-ylamino]methyl]phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(3R)-3-[[3-[[1-(2-chloro-6-fluorophenyl)propan-2-ylamino]methyl]phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylate
• PubChem CID: 67322603
• Molecular Formula: C32H40ClFN4O2
• Molecular Weight: 567.15 g/mol
• Exact Mass: 566.28
• IUPAC Name: propan-2-yl 2-[(3R)-3-[[3-[[1-(2-chloro-6-fluorophenyl)propan-2-ylamino]methyl]phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylate
• SMILES: CCN(Cc1cccc(CNC(C)Cc2c(F)cccc2Cl)c1)[C@@H]1CCN(c2ncccc2C(=O)OC(C)C)C1
• InChI: InChI=1S/C32H40ClFN4O2/c1-5-37(26-14-16-38(21-26)31-27(11-8-15-35-31)32(39)40-22(2)3)20-25-10-6-9-24(18-25)19-36-23(4)17-28-29(33)12-7-13-30(28)34/h6-13,15,18,22-23,26,36H,5,14,16-17,19-21H2,1-4H3/t23?,26-/m1/s1
• InChIKey: LKZXDWMYVAQQMC-ANWICMFUSA-N
• XLogP: 6.26
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.15
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(3R)-3-[[3-[[1-(2-chloro-6-fluorophenyl)propan-2-ylamino]methyl]phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylate?

The IUPAC name of propan-2-yl 2-[(3R)-3-[[3-[[1-(2-chloro-6-fluorophenyl)propan-2-ylamino]methyl]phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylate (CID 67322603) is propan-2-yl 2-[(3R)-3-[[3-[[1-(2-chloro-6-fluorophenyl)propan-2-ylamino]methyl]phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylate.

What is the SMILES notation for propan-2-yl 2-[(3R)-3-[[3-[[1-(2-chloro-6-fluorophenyl)propan-2-ylamino]methyl]phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylate?

The canonical SMILES for propan-2-yl 2-[(3R)-3-[[3-[[1-(2-chloro-6-fluorophenyl)propan-2-ylamino]methyl]phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylate is CCN(Cc1cccc(CNC(C)Cc2c(F)cccc2Cl)c1)[C@@H]1CCN(c2ncccc2C(=O)OC(C)C)C1.

What is the InChIKey of propan-2-yl 2-[(3R)-3-[[3-[[1-(2-chloro-6-fluorophenyl)propan-2-ylamino]methyl]phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylate?

The InChIKey is LKZXDWMYVAQQMC-ANWICMFUSA-N. The full InChI is InChI=1S/C32H40ClFN4O2/c1-5-37(26-14-16-38(21-26)31-27(11-8-15-35-31)32(39)40-22(2)3)20-25-10-6-9-24(18-25)19-36-23(4)17-28-29(33)12-7-13-30(28)34/h6-13,15,18,22-23,26,36H,5,14,16-17,19-21H2,1-4H3/t23?,26-/m1/s1.

What are the key properties of propan-2-yl 2-[(3R)-3-[[3-[[1-(2-chloro-6-fluorophenyl)propan-2-ylamino]methyl]phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylate?

propan-2-yl 2-[(3R)-3-[[3-[[1-(2-chloro-6-fluorophenyl)propan-2-ylamino]methyl]phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylate has a molecular weight of 567.15 g/mol, XLogP of 6.26, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(3R)-3-[[3-[[1-(2-chloro-6-fluorophenyl)propan-2-ylamino]methyl]phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 67322603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).