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

C32H40ClFN4O2 — CID 67322606

IUPACpropan-2-yl 2-[(3R)-3-[[3-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylate
SMILESCCN(Cc1cccc(CN(CC)[C@@H]2CCN(c3ncccc3C(=O)OC(C)C)C2)c1)Cc1c(F)cccc1Cl
InChIInChI=1S/C32H40ClFN4O2/c1-5-36(22-28-29(33)13-8-14-30(28)34)19-24-10-7-11-25(18-24)20-37(6-2)26-15-17-38(21-26)31-27(12-9-16-35-31)32(39)40-23(3)4/h7-14,16,18,23,26H,5-6,15,17,19-22H2,1-4H3/t26-/m1/s1
InChIKeyULZGZTAYUOEJIM-AREMUKBSSA-N
MW567.15 g/mol
LogP6.56
Rot. Bonds12

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

propan-2-yl 2-[(3R)-3-[[3-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylate (PubChem CID 67322606) 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-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[(3R)-3-[[3-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylate
PubChem CID67322606
Molecular FormulaC32H40ClFN4O2
Molecular Weight567.15 g/mol
Exact Mass566.28
IUPAC Namepropan-2-yl 2-[(3R)-3-[[3-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylate
SMILESCCN(Cc1cccc(CN(CC)[C@@H]2CCN(c3ncccc3C(=O)OC(C)C)C2)c1)Cc1c(F)cccc1Cl
InChIInChI=1S/C32H40ClFN4O2/c1-5-36(22-28-29(33)13-8-14-30(28)34)19-24-10-7-11-25(18-24)20-37(6-2)26-15-17-38(21-26)31-27(12-9-16-35-31)32(39)40-23(3)4/h7-14,16,18,23,26H,5-6,15,17,19-22H2,1-4H3/t26-/m1/s1
InChIKeyULZGZTAYUOEJIM-AREMUKBSSA-N
XLogP6.56
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.15
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(3R)-3-[[3-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-[(3R)-3-[[3-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylate (CID 67322606) is propan-2-yl 2-[(3R)-3-[[3-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[(3R)-3-[[3-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[(3R)-3-[[3-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylate is CCN(Cc1cccc(CN(CC)[C@@H]2CCN(c3ncccc3C(=O)OC(C)C)C2)c1)Cc1c(F)cccc1Cl.
What is the InChIKey of propan-2-yl 2-[(3R)-3-[[3-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylate?
The InChIKey is ULZGZTAYUOEJIM-AREMUKBSSA-N. The full InChI is InChI=1S/C32H40ClFN4O2/c1-5-36(22-28-29(33)13-8-14-30(28)34)19-24-10-7-11-25(18-24)20-37(6-2)26-15-17-38(21-26)31-27(12-9-16-35-31)32(39)40-23(3)4/h7-14,16,18,23,26H,5-6,15,17,19-22H2,1-4H3/t26-/m1/s1.
What are the key properties of propan-2-yl 2-[(3R)-3-[[3-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylate?
propan-2-yl 2-[(3R)-3-[[3-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylate has a molecular weight of 567.15 g/mol, XLogP of 6.56, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(3R)-3-[[3-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 67322606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).