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

C22H29F2N5O2 — CID 54582829

IUPAC(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]pentanamide
SMILESCCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(CCN2CCCC2)cn1
InChIInChI=1S/C22H29F2N5O2/c1-2-5-19(26-21(30)12-16-10-17(23)13-18(24)11-16)22(31)27-20-14-29(15-25-20)9-8-28-6-3-4-7-28/h10-11,13-15,19H,2-9,12H2,1H3,(H,26,30)(H,27,31)/t19-/m0/s1
InChIKeySJUXEADOOTWBQZ-IBGZPJMESA-N
MW433.50 g/mol
LogP2.72
Rot. Bonds10

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

(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]pentanamide (PubChem CID 54582829) has the molecular formula C22H29F2N5O2 and a molecular weight of 433.50 g/mol. Its IUPAC name is (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]pentanamide
PubChem CID54582829
Molecular FormulaC22H29F2N5O2
Molecular Weight433.50 g/mol
Exact Mass433.23
IUPAC Name(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]pentanamide
SMILESCCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(CCN2CCCC2)cn1
InChIInChI=1S/C22H29F2N5O2/c1-2-5-19(26-21(30)12-16-10-17(23)13-18(24)11-16)22(31)27-20-14-29(15-25-20)9-8-28-6-3-4-7-28/h10-11,13-15,19H,2-9,12H2,1H3,(H,26,30)(H,27,31)/t19-/m0/s1
InChIKeySJUXEADOOTWBQZ-IBGZPJMESA-N
XLogP2.72
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 52.72
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-pyrrolidin-1-ylethyl)imidazol-4-yl]pentanamide?
The IUPAC name of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]pentanamide (CID 54582829) is (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]pentanamide.
What is the SMILES notation for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]pentanamide?
The canonical SMILES for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]pentanamide is CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(CCN2CCCC2)cn1.
What is the InChIKey of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]pentanamide?
The InChIKey is SJUXEADOOTWBQZ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H29F2N5O2/c1-2-5-19(26-21(30)12-16-10-17(23)13-18(24)11-16)22(31)27-20-14-29(15-25-20)9-8-28-6-3-4-7-28/h10-11,13-15,19H,2-9,12H2,1H3,(H,26,30)(H,27,31)/t19-/m0/s1.
What are the key properties of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]pentanamide?
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]pentanamide has a molecular weight of 433.50 g/mol, XLogP of 2.72, 10 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-pyrrolidin-1-ylethyl)imidazol-4-yl]pentanamide is sourced from PubChem (CID 54582829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).