N-[[4-acetamido-1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide

C31H41FN8O4 — CID 129043901

IUPACN-[[4-acetamido-1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide
SMILESCNCC(=O)NC(C(=O)N1CC(NC(C)=O)CC1CN(CCc1ccc(F)cc1)C(=O)c1cn2cccnc2n1)C(C)(C)C
InChIInChI=1S/C31H41FN8O4/c1-20(41)35-23-15-24(40(17-23)29(44)27(31(2,3)4)37-26(42)16-33-5)18-38(14-11-21-7-9-22(32)10-8-21)28(43)25-19-39-13-6-12-34-30(39)36-25/h6-10,12-13,19,23-24,27,33H,11,14-18H2,1-5H3,(H,35,41)(H,37,42)
InChIKeyOOIPIWXHLMTDGC-UHFFFAOYSA-N
MW608.72 g/mol
LogP1.41
Rot. Bonds11

About N-[[4-acetamido-1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide

N-[[4-acetamido-1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide (PubChem CID 129043901) has the molecular formula C31H41FN8O4 and a molecular weight of 608.72 g/mol. Its IUPAC name is N-[[4-acetamido-1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[[4-acetamido-1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide
PubChem CID129043901
Molecular FormulaC31H41FN8O4
Molecular Weight608.72 g/mol
Exact Mass608.32
IUPAC NameN-[[4-acetamido-1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide
SMILESCNCC(=O)NC(C(=O)N1CC(NC(C)=O)CC1CN(CCc1ccc(F)cc1)C(=O)c1cn2cccnc2n1)C(C)(C)C
InChIInChI=1S/C31H41FN8O4/c1-20(41)35-23-15-24(40(17-23)29(44)27(31(2,3)4)37-26(42)16-33-5)18-38(14-11-21-7-9-22(32)10-8-21)28(43)25-19-39-13-6-12-34-30(39)36-25/h6-10,12-13,19,23-24,27,33H,11,14-18H2,1-5H3,(H,35,41)(H,37,42)
InChIKeyOOIPIWXHLMTDGC-UHFFFAOYSA-N
XLogP1.41
TPSA141.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.72
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[[4-acetamido-1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide with MolForge

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Related Compounds

N-[[(2S,4S)-4-(benzenesulfonamido)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide
CID 53374479
N-[[(4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]-4-[(1-methylimidazole-4-carbonyl)amino]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 129044127
N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide
CID 53373646
N-[[1-[2-[[2-(methylamino)acetyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)imidazo[1,2-a]pyrimidine-2-carboxamide
CID 129043993
N-[[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 129043909
tert-butyl N-[2-[[1-[2-[[2-(4-fluorophenyl)ethyl-(1-methylimidazole-4-carbonyl)amino]methyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate
CID 123284766
tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)imidazo[1,2-a]pyrimidine-2-carboxamide;imidazo[1,2-a]pyrimidine-2-carboxylic acid;methane
CID 158450534
tert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyridine-2-carbonyl)amino]methyl]-4-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 77445119
N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(4-fluorophenoxy)pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxamide
CID 53374581
N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)imidazo[1,2-a]pyrimidine-2-carboxamide
CID 53373861
N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(4-fluorocyclohexa-1,3-dien-1-yl)oxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxamide
CID 129044228
tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyridine-2-carbonyl)amino]methyl]-4-pyridin-4-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-pyridin-4-yloxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide;1H-pyridin-4-one
CID 161364255

Frequently Asked Questions

What is the IUPAC name of N-[[4-acetamido-1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[[4-acetamido-1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide (CID 129043901) is N-[[4-acetamido-1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[[4-acetamido-1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[[4-acetamido-1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide is CNCC(=O)NC(C(=O)N1CC(NC(C)=O)CC1CN(CCc1ccc(F)cc1)C(=O)c1cn2cccnc2n1)C(C)(C)C.
What is the InChIKey of N-[[4-acetamido-1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide?
The InChIKey is OOIPIWXHLMTDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41FN8O4/c1-20(41)35-23-15-24(40(17-23)29(44)27(31(2,3)4)37-26(42)16-33-5)18-38(14-11-21-7-9-22(32)10-8-21)28(43)25-19-39-13-6-12-34-30(39)36-25/h6-10,12-13,19,23-24,27,33H,11,14-18H2,1-5H3,(H,35,41)(H,37,42).
What are the key properties of N-[[4-acetamido-1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide?
N-[[4-acetamido-1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide has a molecular weight of 608.72 g/mol, XLogP of 1.41, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-acetamido-1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 129043901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).