N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-phenylmethoxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide

C37H46FN7O4 — CID 53374196

IUPACN-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-phenylmethoxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cn2cccnc2n1)C(C)(C)C
InChIInChI=1S/C37H46FN7O4/c1-25(39-5)33(46)42-32(37(2,3)4)35(48)45-22-30(49-24-27-10-7-6-8-11-27)20-29(45)21-43(19-16-26-12-14-28(38)15-13-26)34(47)31-23-44-18-9-17-40-36(44)41-31/h6-15,17-18,23,25,29-30,32,39H,16,19-22,24H2,1-5H3,(H,42,46)/t25-,29-,30-,32+/m0/s1
InChIKeyCONXJYYLRCAYTN-FMQHXAFDSA-N
MW671.82 g/mol
LogP3.88
Rot. Bonds13

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

N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-phenylmethoxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide (PubChem CID 53374196) has the molecular formula C37H46FN7O4 and a molecular weight of 671.82 g/mol. Its IUPAC name is N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-phenylmethoxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-phenylmethoxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide
PubChem CID53374196
Molecular FormulaC37H46FN7O4
Molecular Weight671.82 g/mol
Exact Mass671.36
IUPAC NameN-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-phenylmethoxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cn2cccnc2n1)C(C)(C)C
InChIInChI=1S/C37H46FN7O4/c1-25(39-5)33(46)42-32(37(2,3)4)35(48)45-22-30(49-24-27-10-7-6-8-11-27)20-29(45)21-43(19-16-26-12-14-28(38)15-13-26)34(47)31-23-44-18-9-17-40-36(44)41-31/h6-15,17-18,23,25,29-30,32,39H,16,19-22,24H2,1-5H3,(H,42,46)/t25-,29-,30-,32+/m0/s1
InChIKeyCONXJYYLRCAYTN-FMQHXAFDSA-N
XLogP3.88
TPSA121.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.82
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-phenylmethoxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-phenylmethoxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide (CID 53374196) is N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-phenylmethoxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-phenylmethoxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-phenylmethoxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cn2cccnc2n1)C(C)(C)C.
What is the InChIKey of N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-phenylmethoxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide?
The InChIKey is CONXJYYLRCAYTN-FMQHXAFDSA-N. The full InChI is InChI=1S/C37H46FN7O4/c1-25(39-5)33(46)42-32(37(2,3)4)35(48)45-22-30(49-24-27-10-7-6-8-11-27)20-29(45)21-43(19-16-26-12-14-28(38)15-13-26)34(47)31-23-44-18-9-17-40-36(44)41-31/h6-15,17-18,23,25,29-30,32,39H,16,19-22,24H2,1-5H3,(H,42,46)/t25-,29-,30-,32+/m0/s1.
What are the key properties of N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-phenylmethoxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide?
N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-phenylmethoxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide has a molecular weight of 671.82 g/mol, XLogP of 3.88, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-phenylmethoxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 53374196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).