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

C25H35F2N5O2 — CID 54581934

IUPAC(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-methyl-4-pyrrolidin-1-ylbutan-2-yl)imidazol-4-yl]pentanamide
SMILESCCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CCN2CCCC2)cn1
InChIInChI=1S/C25H35F2N5O2/c1-4-7-21(29-23(33)14-18-12-19(26)15-20(27)13-18)24(34)30-22-16-32(17-28-22)25(2,3)8-11-31-9-5-6-10-31/h12-13,15-17,21H,4-11,14H2,1-3H3,(H,29,33)(H,30,34)/t21-/m0/s1
InChIKeyBMOCRUPXBPXIDF-NRFANRHFSA-N
MW475.58 g/mol
LogP3.85
Rot. Bonds11

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

(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-methyl-4-pyrrolidin-1-ylbutan-2-yl)imidazol-4-yl]pentanamide (PubChem CID 54581934) has the molecular formula C25H35F2N5O2 and a molecular weight of 475.58 g/mol. Its IUPAC name is (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-methyl-4-pyrrolidin-1-ylbutan-2-yl)imidazol-4-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-methyl-4-pyrrolidin-1-ylbutan-2-yl)imidazol-4-yl]pentanamide
PubChem CID54581934
Molecular FormulaC25H35F2N5O2
Molecular Weight475.58 g/mol
Exact Mass475.28
IUPAC Name(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-methyl-4-pyrrolidin-1-ylbutan-2-yl)imidazol-4-yl]pentanamide
SMILESCCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CCN2CCCC2)cn1
InChIInChI=1S/C25H35F2N5O2/c1-4-7-21(29-23(33)14-18-12-19(26)15-20(27)13-18)24(34)30-22-16-32(17-28-22)25(2,3)8-11-31-9-5-6-10-31/h12-13,15-17,21H,4-11,14H2,1-3H3,(H,29,33)(H,30,34)/t21-/m0/s1
InChIKeyBMOCRUPXBPXIDF-NRFANRHFSA-N
XLogP3.85
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.58
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-methyl-4-pyrrolidin-1-ylbutan-2-yl)imidazol-4-yl]pentanamide?
The IUPAC name of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-methyl-4-pyrrolidin-1-ylbutan-2-yl)imidazol-4-yl]pentanamide (CID 54581934) is (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-methyl-4-pyrrolidin-1-ylbutan-2-yl)imidazol-4-yl]pentanamide.
What is the SMILES notation for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-methyl-4-pyrrolidin-1-ylbutan-2-yl)imidazol-4-yl]pentanamide?
The canonical SMILES for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-methyl-4-pyrrolidin-1-ylbutan-2-yl)imidazol-4-yl]pentanamide is CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CCN2CCCC2)cn1.
What is the InChIKey of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-methyl-4-pyrrolidin-1-ylbutan-2-yl)imidazol-4-yl]pentanamide?
The InChIKey is BMOCRUPXBPXIDF-NRFANRHFSA-N. The full InChI is InChI=1S/C25H35F2N5O2/c1-4-7-21(29-23(33)14-18-12-19(26)15-20(27)13-18)24(34)30-22-16-32(17-28-22)25(2,3)8-11-31-9-5-6-10-31/h12-13,15-17,21H,4-11,14H2,1-3H3,(H,29,33)(H,30,34)/t21-/m0/s1.
What are the key properties of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-methyl-4-pyrrolidin-1-ylbutan-2-yl)imidazol-4-yl]pentanamide?
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-methyl-4-pyrrolidin-1-ylbutan-2-yl)imidazol-4-yl]pentanamide has a molecular weight of 475.58 g/mol, XLogP of 3.85, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-methyl-4-pyrrolidin-1-ylbutan-2-yl)imidazol-4-yl]pentanamide is sourced from PubChem (CID 54581934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).