tert-butyl 4-cyano-4-[(3R,4S)-3-(2,4-difluorophenyl)-4-[[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]carbamoyl]pyrrolidin-1-yl]piperidine-1-carboxylate

C37H45F2N7O4 — CID 140907771

IUPACtert-butyl 4-cyano-4-[(3R,4S)-3-(2,4-difluorophenyl)-4-[[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]carbamoyl]pyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCc1ccc(Cn2ccnc2NC(=O)[C@@H]2CN(C3(C#N)CCN(C(=O)OC(C)(C)C)CC3)C[C@H]2c2ccc(F)cc2F)c(N2CCOCC2)c1
InChIInChI=1S/C37H45F2N7O4/c1-25-5-6-26(32(19-25)43-15-17-49-18-16-43)21-45-14-11-41-34(45)42-33(47)30-23-46(22-29(30)28-8-7-27(38)20-31(28)39)37(24-40)9-12-44(13-10-37)35(48)50-36(2,3)4/h5-8,11,14,19-20,29-30H,9-10,12-13,15-18,21-23H2,1-4H3,(H,41,42,47)/t29-,30+/m0/s1
InChIKeyQYQAZSFQINQNMZ-XZWHSSHBSA-N
MW689.81 g/mol
LogP5.30
Rot. Bonds7

About tert-butyl 4-cyano-4-[(3R,4S)-3-(2,4-difluorophenyl)-4-[[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]carbamoyl]pyrrolidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-cyano-4-[(3R,4S)-3-(2,4-difluorophenyl)-4-[[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]carbamoyl]pyrrolidin-1-yl]piperidine-1-carboxylate (PubChem CID 140907771) has the molecular formula C37H45F2N7O4 and a molecular weight of 689.81 g/mol. Its IUPAC name is tert-butyl 4-cyano-4-[(3R,4S)-3-(2,4-difluorophenyl)-4-[[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]carbamoyl]pyrrolidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-cyano-4-[(3R,4S)-3-(2,4-difluorophenyl)-4-[[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]carbamoyl]pyrrolidin-1-yl]piperidine-1-carboxylate
PubChem CID140907771
Molecular FormulaC37H45F2N7O4
Molecular Weight689.81 g/mol
Exact Mass689.35
IUPAC Nametert-butyl 4-cyano-4-[(3R,4S)-3-(2,4-difluorophenyl)-4-[[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]carbamoyl]pyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCc1ccc(Cn2ccnc2NC(=O)[C@@H]2CN(C3(C#N)CCN(C(=O)OC(C)(C)C)CC3)C[C@H]2c2ccc(F)cc2F)c(N2CCOCC2)c1
InChIInChI=1S/C37H45F2N7O4/c1-25-5-6-26(32(19-25)43-15-17-49-18-16-43)21-45-14-11-41-34(45)42-33(47)30-23-46(22-29(30)28-8-7-27(38)20-31(28)39)37(24-40)9-12-44(13-10-37)35(48)50-36(2,3)4/h5-8,11,14,19-20,29-30H,9-10,12-13,15-18,21-23H2,1-4H3,(H,41,42,47)/t29-,30+/m0/s1
InChIKeyQYQAZSFQINQNMZ-XZWHSSHBSA-N
XLogP5.30
TPSA115.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.81
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-cyano-4-[(3R,4S)-3-(2,4-difluorophenyl)-4-[[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]carbamoyl]pyrrolidin-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

(3S,4R)-4-(2,4-difluorophenyl)-N-[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carboxamide
CID 140907846
tert-butyl N-[1-[2-[[2-[[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidin-4-yl]carbamate
CID 140907777
(4R)-4-(2,4-difluorophenyl)-1-[3-(3-methoxy-1,2-oxazol-5-yl)propyl]-N-[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]pyrrolidine-3-carboxamide
CID 129182914
(3S,4R)-4-(2,4-difluorophenyl)-N-[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]-1-[3-(3-oxo-1,2-oxazol-5-yl)propyl]pyrrolidine-3-carboxamide;trihydrochloride
CID 153281301
(3S,4R)-1-[(Z)-6-amino-4-hydroxy-6-oxohex-4-enyl]-4-(2,4-difluorophenyl)-N-[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]pyrrolidine-3-carboxamide
CID 129182917
ethyl 1-[2-[[2-[[(3S,4R)-4-(2,4-difluorophenyl)-1-(3-methylbutyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylate
CID 140907796
ethyl 1-[2-[[2-[[(3R,4R)-4-(2,4-difluorophenyl)-3-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 140907811
(3R,4R)-4-(2,4-difluorophenyl)-N-[1-[[2-(4,4-difluoropiperidin-1-yl)-4-methylphenyl]methyl]imidazol-2-yl]-3-fluoro-1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolidine-3-carboxamide
CID 140907754
1-[2-[[2-[[(4R)-4-(2,4-difluorophenyl)-1-(3-pyrrolidin-1-ylsulfonylpropyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 162605602
3-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 59830093
1-[2-[[2-[[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methyl-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 140907856
ethyl 1-[2-[[2-[[4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 162209625

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-cyano-4-[(3R,4S)-3-(2,4-difluorophenyl)-4-[[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]carbamoyl]pyrrolidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-cyano-4-[(3R,4S)-3-(2,4-difluorophenyl)-4-[[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]carbamoyl]pyrrolidin-1-yl]piperidine-1-carboxylate (CID 140907771) is tert-butyl 4-cyano-4-[(3R,4S)-3-(2,4-difluorophenyl)-4-[[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]carbamoyl]pyrrolidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-cyano-4-[(3R,4S)-3-(2,4-difluorophenyl)-4-[[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]carbamoyl]pyrrolidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-cyano-4-[(3R,4S)-3-(2,4-difluorophenyl)-4-[[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]carbamoyl]pyrrolidin-1-yl]piperidine-1-carboxylate is Cc1ccc(Cn2ccnc2NC(=O)[C@@H]2CN(C3(C#N)CCN(C(=O)OC(C)(C)C)CC3)C[C@H]2c2ccc(F)cc2F)c(N2CCOCC2)c1.
What is the InChIKey of tert-butyl 4-cyano-4-[(3R,4S)-3-(2,4-difluorophenyl)-4-[[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]carbamoyl]pyrrolidin-1-yl]piperidine-1-carboxylate?
The InChIKey is QYQAZSFQINQNMZ-XZWHSSHBSA-N. The full InChI is InChI=1S/C37H45F2N7O4/c1-25-5-6-26(32(19-25)43-15-17-49-18-16-43)21-45-14-11-41-34(45)42-33(47)30-23-46(22-29(30)28-8-7-27(38)20-31(28)39)37(24-40)9-12-44(13-10-37)35(48)50-36(2,3)4/h5-8,11,14,19-20,29-30H,9-10,12-13,15-18,21-23H2,1-4H3,(H,41,42,47)/t29-,30+/m0/s1.
What are the key properties of tert-butyl 4-cyano-4-[(3R,4S)-3-(2,4-difluorophenyl)-4-[[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]carbamoyl]pyrrolidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-cyano-4-[(3R,4S)-3-(2,4-difluorophenyl)-4-[[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]carbamoyl]pyrrolidin-1-yl]piperidine-1-carboxylate has a molecular weight of 689.81 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-cyano-4-[(3R,4S)-3-(2,4-difluorophenyl)-4-[[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]carbamoyl]pyrrolidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 140907771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).