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

C25H35F2N5O2 — CID 54584820

IUPAC(2S,3R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methyl-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]pentanamide
SMILESCC[C@@H](C)[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIInChI=1S/C25H35F2N5O2/c1-5-17(2)23(30-22(33)12-18-10-19(26)13-20(27)11-18)24(34)29-21-14-32(16-28-21)25(3,4)15-31-8-6-7-9-31/h10-11,13-14,16-17,23H,5-9,12,15H2,1-4H3,(H,29,34)(H,30,33)/t17-,23+/m1/s1
InChIKeyKNVGLHUWSORNBW-HXOBKFHXSA-N
MW475.58 g/mol
LogP3.70
Rot. Bonds10

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

(2S,3R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methyl-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]pentanamide (PubChem CID 54584820) has the molecular formula C25H35F2N5O2 and a molecular weight of 475.58 g/mol. Its IUPAC name is (2S,3R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methyl-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]pentanamide.

Molecular Properties

Compound Name(2S,3R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methyl-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]pentanamide
PubChem CID54584820
Molecular FormulaC25H35F2N5O2
Molecular Weight475.58 g/mol
Exact Mass475.28
IUPAC Name(2S,3R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methyl-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]pentanamide
SMILESCC[C@@H](C)[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIInChI=1S/C25H35F2N5O2/c1-5-17(2)23(30-22(33)12-18-10-19(26)13-20(27)11-18)24(34)29-21-14-32(16-28-21)25(3,4)15-31-8-6-7-9-31/h10-11,13-14,16-17,23H,5-9,12,15H2,1-4H3,(H,29,34)(H,30,33)/t17-,23+/m1/s1
InChIKeyKNVGLHUWSORNBW-HXOBKFHXSA-N
XLogP3.70
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.58
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methyl-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]pentanamide?
The IUPAC name of (2S,3R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methyl-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]pentanamide (CID 54584820) is (2S,3R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methyl-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]pentanamide.
What is the SMILES notation for (2S,3R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methyl-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]pentanamide?
The canonical SMILES for (2S,3R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methyl-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]pentanamide is CC[C@@H](C)[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1.
What is the InChIKey of (2S,3R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methyl-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]pentanamide?
The InChIKey is KNVGLHUWSORNBW-HXOBKFHXSA-N. The full InChI is InChI=1S/C25H35F2N5O2/c1-5-17(2)23(30-22(33)12-18-10-19(26)13-20(27)11-18)24(34)29-21-14-32(16-28-21)25(3,4)15-31-8-6-7-9-31/h10-11,13-14,16-17,23H,5-9,12,15H2,1-4H3,(H,29,34)(H,30,33)/t17-,23+/m1/s1.
What are the key properties of (2S,3R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methyl-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]pentanamide?
(2S,3R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methyl-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]pentanamide has a molecular weight of 475.58 g/mol, XLogP of 3.70, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methyl-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]pentanamide is sourced from PubChem (CID 54584820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).