(2S)-2-[(3,5-difluorophenyl)methylamino]-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]pentanamide

C23H33F2N5O — CID 54582862

IUPAC(2S)-2-[(3,5-difluorophenyl)methylamino]-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]pentanamide
SMILESCCC[C@H](NCc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIInChI=1S/C23H33F2N5O/c1-4-7-20(26-13-17-10-18(24)12-19(25)11-17)22(31)28-21-14-30(16-27-21)23(2,3)15-29-8-5-6-9-29/h10-12,14,16,20,26H,4-9,13,15H2,1-3H3,(H,28,31)/t20-/m0/s1
InChIKeyYEDJGIAMRHLBCX-FQEVSTJZSA-N
MW433.55 g/mol
LogP3.89
Rot. Bonds10

About (2S)-2-[(3,5-difluorophenyl)methylamino]-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]pentanamide

(2S)-2-[(3,5-difluorophenyl)methylamino]-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]pentanamide (PubChem CID 54582862) has the molecular formula C23H33F2N5O and a molecular weight of 433.55 g/mol. Its IUPAC name is (2S)-2-[(3,5-difluorophenyl)methylamino]-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-[(3,5-difluorophenyl)methylamino]-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]pentanamide
PubChem CID54582862
Molecular FormulaC23H33F2N5O
Molecular Weight433.55 g/mol
Exact Mass433.27
IUPAC Name(2S)-2-[(3,5-difluorophenyl)methylamino]-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]pentanamide
SMILESCCC[C@H](NCc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIInChI=1S/C23H33F2N5O/c1-4-7-20(26-13-17-10-18(24)12-19(25)11-17)22(31)28-21-14-30(16-27-21)23(2,3)15-29-8-5-6-9-29/h10-12,14,16,20,26H,4-9,13,15H2,1-3H3,(H,28,31)/t20-/m0/s1
InChIKeyYEDJGIAMRHLBCX-FQEVSTJZSA-N
XLogP3.89
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-difluorophenyl)methylamino]-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]pentanamide?
The IUPAC name of (2S)-2-[(3,5-difluorophenyl)methylamino]-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]pentanamide (CID 54582862) is (2S)-2-[(3,5-difluorophenyl)methylamino]-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]pentanamide.
What is the SMILES notation for (2S)-2-[(3,5-difluorophenyl)methylamino]-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]pentanamide?
The canonical SMILES for (2S)-2-[(3,5-difluorophenyl)methylamino]-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]pentanamide is CCC[C@H](NCc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1.
What is the InChIKey of (2S)-2-[(3,5-difluorophenyl)methylamino]-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]pentanamide?
The InChIKey is YEDJGIAMRHLBCX-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H33F2N5O/c1-4-7-20(26-13-17-10-18(24)12-19(25)11-17)22(31)28-21-14-30(16-27-21)23(2,3)15-29-8-5-6-9-29/h10-12,14,16,20,26H,4-9,13,15H2,1-3H3,(H,28,31)/t20-/m0/s1.
What are the key properties of (2S)-2-[(3,5-difluorophenyl)methylamino]-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]pentanamide?
(2S)-2-[(3,5-difluorophenyl)methylamino]-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]pentanamide has a molecular weight of 433.55 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,5-difluorophenyl)methylamino]-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]pentanamide is sourced from PubChem (CID 54582862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).