1-(2-cyano-1-cyclopropylethyl)-3-[4-[[1-(2-cyano-1-cyclopropylethyl)-3-[4-[[[1-(2-cyano-1-cyclopropylethyl)-3-[4-(dimethylsulfamoyl)anilino]pyrazole-4-carbonyl]amino]sulfamoyl]anilino]pyrazole-4-carbonyl]amino]-2-fluoroanilino]pyrazole-4-carboxamide

C50H52FN17O7S2 — CID 123823047

IUPAC1-(2-cyano-1-cyclopropylethyl)-3-[4-[[1-(2-cyano-1-cyclopropylethyl)-3-[4-[[[1-(2-cyano-1-cyclopropylethyl)-3-[4-(dimethylsulfamoyl)anilino]pyrazole-4-carbonyl]amino]sulfamoyl]anilino]pyrazole-4-carbonyl]amino]-2-fluoroanilino]pyrazole-4-carboxamide
SMILESCN(C)S(=O)(=O)c1ccc(Nc2nn(C(CC#N)C3CC3)cc2C(=O)NNS(=O)(=O)c2ccc(Nc3nn(C(CC#N)C4CC4)cc3C(=O)Nc3ccc(Nc4nn(C(CC#N)C5CC5)cc4C(N)=O)c(F)c3)cc2)cc1
InChIInChI=1S/C50H52FN17O7S2/c1-65(2)77(74,75)36-16-11-33(12-17-36)57-48-39(28-68(63-48)44(21-24-54)31-7-8-31)50(71)60-64-76(72,73)35-14-9-32(10-15-35)56-47-38(27-67(62-47)43(20-23-53)30-5-6-30)49(70)58-34-13-18-41(40(51)25-34)59-46-37(45(55)69)26-66(61-46)42(19-22-52)29-3-4-29/h9-18,25-31,42-44,64H,3-8,19-21H2,1-2H3,(H2,55,69)(H,56,62)(H,57,63)(H,58,70)(H,59,61)(H,60,71)
InChIKeyAUFHDUJRLOUGPV-UHFFFAOYSA-N
MW1086.21 g/mol
LogP6.47
Rot. Bonds24

About 1-(2-cyano-1-cyclopropylethyl)-3-[4-[[1-(2-cyano-1-cyclopropylethyl)-3-[4-[[[1-(2-cyano-1-cyclopropylethyl)-3-[4-(dimethylsulfamoyl)anilino]pyrazole-4-carbonyl]amino]sulfamoyl]anilino]pyrazole-4-carbonyl]amino]-2-fluoroanilino]pyrazole-4-carboxamide

1-(2-cyano-1-cyclopropylethyl)-3-[4-[[1-(2-cyano-1-cyclopropylethyl)-3-[4-[[[1-(2-cyano-1-cyclopropylethyl)-3-[4-(dimethylsulfamoyl)anilino]pyrazole-4-carbonyl]amino]sulfamoyl]anilino]pyrazole-4-carbonyl]amino]-2-fluoroanilino]pyrazole-4-carboxamide (PubChem CID 123823047) has the molecular formula C50H52FN17O7S2 and a molecular weight of 1086.21 g/mol. Its IUPAC name is 1-(2-cyano-1-cyclopropylethyl)-3-[4-[[1-(2-cyano-1-cyclopropylethyl)-3-[4-[[[1-(2-cyano-1-cyclopropylethyl)-3-[4-(dimethylsulfamoyl)anilino]pyrazole-4-carbonyl]amino]sulfamoyl]anilino]pyrazole-4-carbonyl]amino]-2-fluoroanilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-cyano-1-cyclopropylethyl)-3-[4-[[1-(2-cyano-1-cyclopropylethyl)-3-[4-[[[1-(2-cyano-1-cyclopropylethyl)-3-[4-(dimethylsulfamoyl)anilino]pyrazole-4-carbonyl]amino]sulfamoyl]anilino]pyrazole-4-carbonyl]amino]-2-fluoroanilino]pyrazole-4-carboxamide
PubChem CID123823047
Molecular FormulaC50H52FN17O7S2
Molecular Weight1086.21 g/mol
Exact Mass1085.37
IUPAC Name1-(2-cyano-1-cyclopropylethyl)-3-[4-[[1-(2-cyano-1-cyclopropylethyl)-3-[4-[[[1-(2-cyano-1-cyclopropylethyl)-3-[4-(dimethylsulfamoyl)anilino]pyrazole-4-carbonyl]amino]sulfamoyl]anilino]pyrazole-4-carbonyl]amino]-2-fluoroanilino]pyrazole-4-carboxamide
SMILESCN(C)S(=O)(=O)c1ccc(Nc2nn(C(CC#N)C3CC3)cc2C(=O)NNS(=O)(=O)c2ccc(Nc3nn(C(CC#N)C4CC4)cc3C(=O)Nc3ccc(Nc4nn(C(CC#N)C5CC5)cc4C(N)=O)c(F)c3)cc2)cc1
InChIInChI=1S/C50H52FN17O7S2/c1-65(2)77(74,75)36-16-11-33(12-17-36)57-48-39(28-68(63-48)44(21-24-54)31-7-8-31)50(71)60-64-76(72,73)35-14-9-32(10-15-35)56-47-38(27-67(62-47)43(20-23-53)30-5-6-30)49(70)58-34-13-18-41(40(51)25-34)59-46-37(45(55)69)26-66(61-46)42(19-22-52)29-3-4-29/h9-18,25-31,42-44,64H,3-8,19-21H2,1-2H3,(H2,55,69)(H,56,62)(H,57,63)(H,58,70)(H,59,61)(H,60,71)
InChIKeyAUFHDUJRLOUGPV-UHFFFAOYSA-N
XLogP6.47
TPSA345.76 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001086.21
LogP ≤ 56.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(2-cyano-1-cyclopropylethyl)-3-[4-[[1-(2-cyano-1-cyclopropylethyl)-3-[4-[[[1-(2-cyano-1-cyclopropylethyl)-3-[4-(dimethylsulfamoyl)anilino]pyrazole-4-carbonyl]amino]sulfamoyl]anilino]pyrazole-4-carbonyl]amino]-2-fluoroanilino]pyrazole-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

1-[(1S)-2-cyano-1-piperidin-1-ium-4-ylethyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 140650157
1-(2-cyano-1-cyclopropylethyl)-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 71538223
1-(2-cyano-1-cyclopropylethyl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]pyrazole-4-carboxamide
CID 71538763
2-methoxyethyl 4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate
CID 86729458
4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]-2-(2-methoxyethyl)piperidine-1-carboxylic acid
CID 122505398
3-(3,7b-dihydrooxazireno[3,2-a]isoindol-5-ylamino)-1-(2-cyano-1-cyclopropylethyl)pyrazole-4-carboxamide
CID 71534830
cyclobutyl 4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate
CID 89461781
tert-butyl 4-[(1R)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate
CID 71535990
tert-butyl 4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate
CID 71537074
1-(2-cyano-1-cyclopropylethyl)-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide
CID 71537948
2-benzyl-4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylic acid
CID 122505387
1-[(1R)-2-cyano-1-cyclopropylethyl]-3-[[(3Z)-5-methylsulfonylhexa-1,3,5-trien-2-yl]amino]pyrazole-4-carboxamide
CID 89473269

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-1-cyclopropylethyl)-3-[4-[[1-(2-cyano-1-cyclopropylethyl)-3-[4-[[[1-(2-cyano-1-cyclopropylethyl)-3-[4-(dimethylsulfamoyl)anilino]pyrazole-4-carbonyl]amino]sulfamoyl]anilino]pyrazole-4-carbonyl]amino]-2-fluoroanilino]pyrazole-4-carboxamide?
The IUPAC name of 1-(2-cyano-1-cyclopropylethyl)-3-[4-[[1-(2-cyano-1-cyclopropylethyl)-3-[4-[[[1-(2-cyano-1-cyclopropylethyl)-3-[4-(dimethylsulfamoyl)anilino]pyrazole-4-carbonyl]amino]sulfamoyl]anilino]pyrazole-4-carbonyl]amino]-2-fluoroanilino]pyrazole-4-carboxamide (CID 123823047) is 1-(2-cyano-1-cyclopropylethyl)-3-[4-[[1-(2-cyano-1-cyclopropylethyl)-3-[4-[[[1-(2-cyano-1-cyclopropylethyl)-3-[4-(dimethylsulfamoyl)anilino]pyrazole-4-carbonyl]amino]sulfamoyl]anilino]pyrazole-4-carbonyl]amino]-2-fluoroanilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-cyano-1-cyclopropylethyl)-3-[4-[[1-(2-cyano-1-cyclopropylethyl)-3-[4-[[[1-(2-cyano-1-cyclopropylethyl)-3-[4-(dimethylsulfamoyl)anilino]pyrazole-4-carbonyl]amino]sulfamoyl]anilino]pyrazole-4-carbonyl]amino]-2-fluoroanilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-(2-cyano-1-cyclopropylethyl)-3-[4-[[1-(2-cyano-1-cyclopropylethyl)-3-[4-[[[1-(2-cyano-1-cyclopropylethyl)-3-[4-(dimethylsulfamoyl)anilino]pyrazole-4-carbonyl]amino]sulfamoyl]anilino]pyrazole-4-carbonyl]amino]-2-fluoroanilino]pyrazole-4-carboxamide is CN(C)S(=O)(=O)c1ccc(Nc2nn(C(CC#N)C3CC3)cc2C(=O)NNS(=O)(=O)c2ccc(Nc3nn(C(CC#N)C4CC4)cc3C(=O)Nc3ccc(Nc4nn(C(CC#N)C5CC5)cc4C(N)=O)c(F)c3)cc2)cc1.
What is the InChIKey of 1-(2-cyano-1-cyclopropylethyl)-3-[4-[[1-(2-cyano-1-cyclopropylethyl)-3-[4-[[[1-(2-cyano-1-cyclopropylethyl)-3-[4-(dimethylsulfamoyl)anilino]pyrazole-4-carbonyl]amino]sulfamoyl]anilino]pyrazole-4-carbonyl]amino]-2-fluoroanilino]pyrazole-4-carboxamide?
The InChIKey is AUFHDUJRLOUGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H52FN17O7S2/c1-65(2)77(74,75)36-16-11-33(12-17-36)57-48-39(28-68(63-48)44(21-24-54)31-7-8-31)50(71)60-64-76(72,73)35-14-9-32(10-15-35)56-47-38(27-67(62-47)43(20-23-53)30-5-6-30)49(70)58-34-13-18-41(40(51)25-34)59-46-37(45(55)69)26-66(61-46)42(19-22-52)29-3-4-29/h9-18,25-31,42-44,64H,3-8,19-21H2,1-2H3,(H2,55,69)(H,56,62)(H,57,63)(H,58,70)(H,59,61)(H,60,71).
What are the key properties of 1-(2-cyano-1-cyclopropylethyl)-3-[4-[[1-(2-cyano-1-cyclopropylethyl)-3-[4-[[[1-(2-cyano-1-cyclopropylethyl)-3-[4-(dimethylsulfamoyl)anilino]pyrazole-4-carbonyl]amino]sulfamoyl]anilino]pyrazole-4-carbonyl]amino]-2-fluoroanilino]pyrazole-4-carboxamide?
1-(2-cyano-1-cyclopropylethyl)-3-[4-[[1-(2-cyano-1-cyclopropylethyl)-3-[4-[[[1-(2-cyano-1-cyclopropylethyl)-3-[4-(dimethylsulfamoyl)anilino]pyrazole-4-carbonyl]amino]sulfamoyl]anilino]pyrazole-4-carbonyl]amino]-2-fluoroanilino]pyrazole-4-carboxamide has a molecular weight of 1086.21 g/mol, XLogP of 6.47, 24 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-1-cyclopropylethyl)-3-[4-[[1-(2-cyano-1-cyclopropylethyl)-3-[4-[[[1-(2-cyano-1-cyclopropylethyl)-3-[4-(dimethylsulfamoyl)anilino]pyrazole-4-carbonyl]amino]sulfamoyl]anilino]pyrazole-4-carbonyl]amino]-2-fluoroanilino]pyrazole-4-carboxamide is sourced from PubChem (CID 123823047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).