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

C27H31F2N5O2 — CID 54582859

IUPAC(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]-2-phenylacetamide
SMILESCC(C)(CN1CCCC1)n1cnc(NC(=O)[C@@H](NC(=O)Cc2cc(F)cc(F)c2)c2ccccc2)c1
InChIInChI=1S/C27H31F2N5O2/c1-27(2,17-33-10-6-7-11-33)34-16-23(30-18-34)31-26(36)25(20-8-4-3-5-9-20)32-24(35)14-19-12-21(28)15-22(29)13-19/h3-5,8-9,12-13,15-16,18,25H,6-7,10-11,14,17H2,1-2H3,(H,31,36)(H,32,35)/t25-/m0/s1
InChIKeyGOWXCQHLZOLDPC-VWLOTQADSA-N
MW495.57 g/mol
LogP4.03
Rot. Bonds9

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

(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]-2-phenylacetamide (PubChem CID 54582859) has the molecular formula C27H31F2N5O2 and a molecular weight of 495.57 g/mol. Its IUPAC name is (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]-2-phenylacetamide
PubChem CID54582859
Molecular FormulaC27H31F2N5O2
Molecular Weight495.57 g/mol
Exact Mass495.24
IUPAC Name(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]-2-phenylacetamide
SMILESCC(C)(CN1CCCC1)n1cnc(NC(=O)[C@@H](NC(=O)Cc2cc(F)cc(F)c2)c2ccccc2)c1
InChIInChI=1S/C27H31F2N5O2/c1-27(2,17-33-10-6-7-11-33)34-16-23(30-18-34)31-26(36)25(20-8-4-3-5-9-20)32-24(35)14-19-12-21(28)15-22(29)13-19/h3-5,8-9,12-13,15-16,18,25H,6-7,10-11,14,17H2,1-2H3,(H,31,36)(H,32,35)/t25-/m0/s1
InChIKeyGOWXCQHLZOLDPC-VWLOTQADSA-N
XLogP4.03
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 54.03
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-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]-2-phenylacetamide?
The IUPAC name of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]-2-phenylacetamide (CID 54582859) is (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]-2-phenylacetamide?
The canonical SMILES for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]-2-phenylacetamide is CC(C)(CN1CCCC1)n1cnc(NC(=O)[C@@H](NC(=O)Cc2cc(F)cc(F)c2)c2ccccc2)c1.
What is the InChIKey of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]-2-phenylacetamide?
The InChIKey is GOWXCQHLZOLDPC-VWLOTQADSA-N. The full InChI is InChI=1S/C27H31F2N5O2/c1-27(2,17-33-10-6-7-11-33)34-16-23(30-18-34)31-26(36)25(20-8-4-3-5-9-20)32-24(35)14-19-12-21(28)15-22(29)13-19/h3-5,8-9,12-13,15-16,18,25H,6-7,10-11,14,17H2,1-2H3,(H,31,36)(H,32,35)/t25-/m0/s1.
What are the key properties of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]-2-phenylacetamide?
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]-2-phenylacetamide has a molecular weight of 495.57 g/mol, XLogP of 4.03, 9 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-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]-2-phenylacetamide is sourced from PubChem (CID 54582859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).