N-[4-[4-[[(1S)-3-amino-1-(3-cyanophenyl)-3-oxopropyl]carbamoyl]-1H-pyrazol-5-yl]-3-fluorophenyl]-4-[(1S)-3-amino-1-[[5-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino]-3-oxopropyl]benzonitrilium

C40H31F2N10O4+ — CID 171540291

IUPACN-[4-[4-[[(1S)-3-amino-1-(3-cyanophenyl)-3-oxopropyl]carbamoyl]-1H-pyrazol-5-yl]-3-fluorophenyl]-4-[(1S)-3-amino-1-[[5-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino]-3-oxopropyl]benzonitrilium
SMILESN#Cc1cccc([C@H](CC(N)=O)NC(=O)c2cn[nH]c2-c2ccc([N+]#Cc3ccc([C@H](CC(N)=O)NC(=O)c4cn[nH]c4-c4ccccc4F)cc3)cc2F)c1
InChIInChI=1S/C40H30F2N10O4/c41-31-7-2-1-6-27(31)37-29(20-47-51-37)39(55)49-33(16-35(44)53)24-10-8-22(9-11-24)19-46-26-12-13-28(32(42)15-26)38-30(21-48-52-38)40(56)50-34(17-36(45)54)25-5-3-4-23(14-25)18-43/h1-15,20-21,33-34H,16-17H2,(H7-,44,45,47,48,49,50,51,52,53,54,55,56)/p+1/t33-,34-/m0/s1
InChIKeyAPSWPOJMUFEYBN-HEVIKAOCSA-O
MW753.75 g/mol
LogP5.32
Rot. Bonds12

About N-[4-[4-[[(1S)-3-amino-1-(3-cyanophenyl)-3-oxopropyl]carbamoyl]-1H-pyrazol-5-yl]-3-fluorophenyl]-4-[(1S)-3-amino-1-[[5-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino]-3-oxopropyl]benzonitrilium

N-[4-[4-[[(1S)-3-amino-1-(3-cyanophenyl)-3-oxopropyl]carbamoyl]-1H-pyrazol-5-yl]-3-fluorophenyl]-4-[(1S)-3-amino-1-[[5-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino]-3-oxopropyl]benzonitrilium (PubChem CID 171540291) has the molecular formula C40H31F2N10O4+ and a molecular weight of 753.75 g/mol. Its IUPAC name is N-[4-[4-[[(1S)-3-amino-1-(3-cyanophenyl)-3-oxopropyl]carbamoyl]-1H-pyrazol-5-yl]-3-fluorophenyl]-4-[(1S)-3-amino-1-[[5-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino]-3-oxopropyl]benzonitrilium.

Molecular Properties

Compound NameN-[4-[4-[[(1S)-3-amino-1-(3-cyanophenyl)-3-oxopropyl]carbamoyl]-1H-pyrazol-5-yl]-3-fluorophenyl]-4-[(1S)-3-amino-1-[[5-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino]-3-oxopropyl]benzonitrilium
PubChem CID171540291
Molecular FormulaC40H31F2N10O4+
Molecular Weight753.75 g/mol
Exact Mass753.25
IUPAC NameN-[4-[4-[[(1S)-3-amino-1-(3-cyanophenyl)-3-oxopropyl]carbamoyl]-1H-pyrazol-5-yl]-3-fluorophenyl]-4-[(1S)-3-amino-1-[[5-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino]-3-oxopropyl]benzonitrilium
SMILESN#Cc1cccc([C@H](CC(N)=O)NC(=O)c2cn[nH]c2-c2ccc([N+]#Cc3ccc([C@H](CC(N)=O)NC(=O)c4cn[nH]c4-c4ccccc4F)cc3)cc2F)c1
InChIInChI=1S/C40H30F2N10O4/c41-31-7-2-1-6-27(31)37-29(20-47-51-37)39(55)49-33(16-35(44)53)24-10-8-22(9-11-24)19-46-26-12-13-28(32(42)15-26)38-30(21-48-52-38)40(56)50-34(17-36(45)54)25-5-3-4-23(14-25)18-43/h1-15,20-21,33-34H,16-17H2,(H7-,44,45,47,48,49,50,51,52,53,54,55,56)/p+1/t33-,34-/m0/s1
InChIKeyAPSWPOJMUFEYBN-HEVIKAOCSA-O
XLogP5.32
TPSA229.89 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500753.75
LogP ≤ 55.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze N-[4-[4-[[(1S)-3-amino-1-(3-cyanophenyl)-3-oxopropyl]carbamoyl]-1H-pyrazol-5-yl]-3-fluorophenyl]-4-[(1S)-3-amino-1-[[5-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino]-3-oxopropyl]benzonitrilium with MolForge

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Related Compounds

N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(2,4-difluorophenyl)-1H-pyrazole-4-carboxamide
CID 171540184
N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(2-fluoro-5-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 171539466
methyl 3-[4-[[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]carbamoyl]-1H-pyrazol-5-yl]-4-fluorobenzoate
CID 171539513
N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[2-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrazole-4-carboxamide
CID 171539830
N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(3-propan-2-ylphenyl)-1H-pyrazole-4-carboxamide
CID 171539571
5-(2-fluorophenyl)-N-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-1H-pyrazole-4-carboxamide
CID 97320264
5-(2-fluorophenyl)-N-[(3R)-3-hydroxy-3-phenylpropyl]-1H-pyrazole-4-carboxamide
CID 97051849
N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[4-(prop-2-enoylamino)phenyl]-1H-pyrazole-4-carboxamide
CID 171540084
N-(2-amino-2-methylpropyl)-5-(2-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 119628857
N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-cyclohexyl-1H-pyrazole-4-carboxamide
CID 171539997
5-(2-fluorophenyl)-N-[3-(methylamino)propyl]-1H-pyrazole-4-carboxamide
CID 119432488
N-[(1S)-3-amino-3-oxo-1-phenylpropyl]-4-(4-fluorophenyl)-1H-pyrrole-3-carboxamide
CID 155947647

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[(1S)-3-amino-1-(3-cyanophenyl)-3-oxopropyl]carbamoyl]-1H-pyrazol-5-yl]-3-fluorophenyl]-4-[(1S)-3-amino-1-[[5-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino]-3-oxopropyl]benzonitrilium?
The IUPAC name of N-[4-[4-[[(1S)-3-amino-1-(3-cyanophenyl)-3-oxopropyl]carbamoyl]-1H-pyrazol-5-yl]-3-fluorophenyl]-4-[(1S)-3-amino-1-[[5-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino]-3-oxopropyl]benzonitrilium (CID 171540291) is N-[4-[4-[[(1S)-3-amino-1-(3-cyanophenyl)-3-oxopropyl]carbamoyl]-1H-pyrazol-5-yl]-3-fluorophenyl]-4-[(1S)-3-amino-1-[[5-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino]-3-oxopropyl]benzonitrilium.
What is the SMILES notation for N-[4-[4-[[(1S)-3-amino-1-(3-cyanophenyl)-3-oxopropyl]carbamoyl]-1H-pyrazol-5-yl]-3-fluorophenyl]-4-[(1S)-3-amino-1-[[5-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino]-3-oxopropyl]benzonitrilium?
The canonical SMILES for N-[4-[4-[[(1S)-3-amino-1-(3-cyanophenyl)-3-oxopropyl]carbamoyl]-1H-pyrazol-5-yl]-3-fluorophenyl]-4-[(1S)-3-amino-1-[[5-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino]-3-oxopropyl]benzonitrilium is N#Cc1cccc([C@H](CC(N)=O)NC(=O)c2cn[nH]c2-c2ccc([N+]#Cc3ccc([C@H](CC(N)=O)NC(=O)c4cn[nH]c4-c4ccccc4F)cc3)cc2F)c1.
What is the InChIKey of N-[4-[4-[[(1S)-3-amino-1-(3-cyanophenyl)-3-oxopropyl]carbamoyl]-1H-pyrazol-5-yl]-3-fluorophenyl]-4-[(1S)-3-amino-1-[[5-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino]-3-oxopropyl]benzonitrilium?
The InChIKey is APSWPOJMUFEYBN-HEVIKAOCSA-O. The full InChI is InChI=1S/C40H30F2N10O4/c41-31-7-2-1-6-27(31)37-29(20-47-51-37)39(55)49-33(16-35(44)53)24-10-8-22(9-11-24)19-46-26-12-13-28(32(42)15-26)38-30(21-48-52-38)40(56)50-34(17-36(45)54)25-5-3-4-23(14-25)18-43/h1-15,20-21,33-34H,16-17H2,(H7-,44,45,47,48,49,50,51,52,53,54,55,56)/p+1/t33-,34-/m0/s1.
What are the key properties of N-[4-[4-[[(1S)-3-amino-1-(3-cyanophenyl)-3-oxopropyl]carbamoyl]-1H-pyrazol-5-yl]-3-fluorophenyl]-4-[(1S)-3-amino-1-[[5-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino]-3-oxopropyl]benzonitrilium?
N-[4-[4-[[(1S)-3-amino-1-(3-cyanophenyl)-3-oxopropyl]carbamoyl]-1H-pyrazol-5-yl]-3-fluorophenyl]-4-[(1S)-3-amino-1-[[5-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino]-3-oxopropyl]benzonitrilium has a molecular weight of 753.75 g/mol, XLogP of 5.32, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[(1S)-3-amino-1-(3-cyanophenyl)-3-oxopropyl]carbamoyl]-1H-pyrazol-5-yl]-3-fluorophenyl]-4-[(1S)-3-amino-1-[[5-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino]-3-oxopropyl]benzonitrilium is sourced from PubChem (CID 171540291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).