sodium;carbonyl dichloride;dichloromethane;1-(4-fluorophenyl)-5-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole;1-(4-fluorophenyl)-5-methyl-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carbonyl chloride;1-(4-fluorophenyl)-5-methyl-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carboxamide;(1S)-1-(2-methylsulfonyl-4-pyridinyl)butan-1-amine;oxido formate;hydrochloride;hydrofluoride

C62H71Cl6F4N12NaO10S2 — CID 158396300

IUPACsodium;carbonyl dichloride;dichloromethane;1-(4-fluorophenyl)-5-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole;1-(4-fluorophenyl)-5-methyl-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carbonyl chloride;1-(4-fluorophenyl)-5-methyl-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carboxamide;(1S)-1-(2-methylsulfonyl-4-pyridinyl)butan-1-amine;oxido formate;hydrochloride;hydrofluoride
SMILESCC1Cc2c(cnn2-c2ccc(F)cc2)N1C(=O)Cl.CC1Cc2cnn(-c3ccc(F)cc3)c2C1.CCC[C@H](N)c1ccnc(S(C)(=O)=O)c1.CCC[C@H](NC(=O)N1c2cnn(-c3ccc(F)cc3)c2CC1C)c1ccnc(S(C)(=O)=O)c1.Cl.ClCCl.F.O=C(Cl)Cl.O=CO[O-].[Na+]
InChIInChI=1S/C23H26FN5O3S.C13H11ClFN3O.C13H13FN2.C10H16N2O2S.CCl2O.CH2Cl2.CH2O3.ClH.FH.Na/c1-4-5-19(16-10-11-25-22(13-16)33(3,31)32)27-23(30)28-15(2)12-20-21(28)14-26-29(20)18-8-6-17(24)7-9-18;1-8-6-11-12(17(8)13(14)19)7-16-18(11)10-4-2-9(15)3-5-10;1-9-6-10-8-15-16(13(10)7-9)12-4-2-11(14)3-5-12;1-3-4-9(11)8-5-6-12-10(7-8)15(2,13)14;2-1(3)4;2-1-3;2-1-4-3;;;/h6-11,13-15,19H,4-5,12H2,1-3H3,(H,27,30);2-5,7-8H,6H2,1H3;2-5,8-9H,6-7H2,1H3;5-7,9H,3-4,11H2,1-2H3;;1H2;1,3H;2*1H;/q;;;;;;;;;+1/p-1/t15?,19-;;;9-;;;;;;/m0..0....../s1
InChIKeyRTQDFMBMONIZMR-WCHBVEDHSA-M
MW1520.16 g/mol
LogP9.98
Rot. Bonds13

About sodium;carbonyl dichloride;dichloromethane;1-(4-fluorophenyl)-5-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole;1-(4-fluorophenyl)-5-methyl-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carbonyl chloride;1-(4-fluorophenyl)-5-methyl-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carboxamide;(1S)-1-(2-methylsulfonyl-4-pyridinyl)butan-1-amine;oxido formate;hydrochloride;hydrofluoride

sodium;carbonyl dichloride;dichloromethane;1-(4-fluorophenyl)-5-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole;1-(4-fluorophenyl)-5-methyl-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carbonyl chloride;1-(4-fluorophenyl)-5-methyl-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carboxamide;(1S)-1-(2-methylsulfonyl-4-pyridinyl)butan-1-amine;oxido formate;hydrochloride;hydrofluoride (PubChem CID 158396300) has the molecular formula C62H71Cl6F4N12NaO10S2 and a molecular weight of 1520.16 g/mol. Its IUPAC name is sodium;carbonyl dichloride;dichloromethane;1-(4-fluorophenyl)-5-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole;1-(4-fluorophenyl)-5-methyl-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carbonyl chloride;1-(4-fluorophenyl)-5-methyl-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carboxamide;(1S)-1-(2-methylsulfonyl-4-pyridinyl)butan-1-amine;oxido formate;hydrochloride;hydrofluoride.

Molecular Properties

Compound Namesodium;carbonyl dichloride;dichloromethane;1-(4-fluorophenyl)-5-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole;1-(4-fluorophenyl)-5-methyl-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carbonyl chloride;1-(4-fluorophenyl)-5-methyl-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carboxamide;(1S)-1-(2-methylsulfonyl-4-pyridinyl)butan-1-amine;oxido formate;hydrochloride;hydrofluoride
PubChem CID158396300
Molecular FormulaC62H71Cl6F4N12NaO10S2
Molecular Weight1520.16 g/mol
Exact Mass1516.28
IUPAC Namesodium;carbonyl dichloride;dichloromethane;1-(4-fluorophenyl)-5-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole;1-(4-fluorophenyl)-5-methyl-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carbonyl chloride;1-(4-fluorophenyl)-5-methyl-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carboxamide;(1S)-1-(2-methylsulfonyl-4-pyridinyl)butan-1-amine;oxido formate;hydrochloride;hydrofluoride
SMILESCC1Cc2c(cnn2-c2ccc(F)cc2)N1C(=O)Cl.CC1Cc2cnn(-c3ccc(F)cc3)c2C1.CCC[C@H](N)c1ccnc(S(C)(=O)=O)c1.CCC[C@H](NC(=O)N1c2cnn(-c3ccc(F)cc3)c2CC1C)c1ccnc(S(C)(=O)=O)c1.Cl.ClCCl.F.O=C(Cl)Cl.O=CO[O-].[Na+]
InChIInChI=1S/C23H26FN5O3S.C13H11ClFN3O.C13H13FN2.C10H16N2O2S.CCl2O.CH2Cl2.CH2O3.ClH.FH.Na/c1-4-5-19(16-10-11-25-22(13-16)33(3,31)32)27-23(30)28-15(2)12-20-21(28)14-26-29(20)18-8-6-17(24)7-9-18;1-8-6-11-12(17(8)13(14)19)7-16-18(11)10-4-2-9(15)3-5-10;1-9-6-10-8-15-16(13(10)7-9)12-4-2-11(14)3-5-12;1-3-4-9(11)8-5-6-12-10(7-8)15(2,13)14;2-1(3)4;2-1-3;2-1-4-3;;;/h6-11,13-15,19H,4-5,12H2,1-3H3,(H,27,30);2-5,7-8H,6H2,1H3;2-5,8-9H,6-7H2,1H3;5-7,9H,3-4,11H2,1-2H3;;1H2;1,3H;2*1H;/q;;;;;;;;;+1/p-1/t15?,19-;;;9-;;;;;;/m0..0....../s1
InChIKeyRTQDFMBMONIZMR-WCHBVEDHSA-M
XLogP9.98
TPSA292.62 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001520.16
LogP ≤ 59.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze sodium;carbonyl dichloride;dichloromethane;1-(4-fluorophenyl)-5-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole;1-(4-fluorophenyl)-5-methyl-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carbonyl chloride;1-(4-fluorophenyl)-5-methyl-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carboxamide;(1S)-1-(2-methylsulfonyl-4-pyridinyl)butan-1-amine;oxido formate;hydrochloride;hydrofluoride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium;carbonyl dichloride;dichloromethane;1-(4-fluorophenyl)-5-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole;1-(4-fluorophenyl)-5-methyl-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carbonyl chloride;1-(4-fluorophenyl)-5-methyl-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carboxamide;(1S)-1-(2-methylsulfonyl-4-pyridinyl)butan-1-amine;oxido formate;hydrochloride;hydrofluoride?
The IUPAC name of sodium;carbonyl dichloride;dichloromethane;1-(4-fluorophenyl)-5-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole;1-(4-fluorophenyl)-5-methyl-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carbonyl chloride;1-(4-fluorophenyl)-5-methyl-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carboxamide;(1S)-1-(2-methylsulfonyl-4-pyridinyl)butan-1-amine;oxido formate;hydrochloride;hydrofluoride (CID 158396300) is sodium;carbonyl dichloride;dichloromethane;1-(4-fluorophenyl)-5-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole;1-(4-fluorophenyl)-5-methyl-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carbonyl chloride;1-(4-fluorophenyl)-5-methyl-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carboxamide;(1S)-1-(2-methylsulfonyl-4-pyridinyl)butan-1-amine;oxido formate;hydrochloride;hydrofluoride.
What is the SMILES notation for sodium;carbonyl dichloride;dichloromethane;1-(4-fluorophenyl)-5-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole;1-(4-fluorophenyl)-5-methyl-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carbonyl chloride;1-(4-fluorophenyl)-5-methyl-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carboxamide;(1S)-1-(2-methylsulfonyl-4-pyridinyl)butan-1-amine;oxido formate;hydrochloride;hydrofluoride?
The canonical SMILES for sodium;carbonyl dichloride;dichloromethane;1-(4-fluorophenyl)-5-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole;1-(4-fluorophenyl)-5-methyl-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carbonyl chloride;1-(4-fluorophenyl)-5-methyl-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carboxamide;(1S)-1-(2-methylsulfonyl-4-pyridinyl)butan-1-amine;oxido formate;hydrochloride;hydrofluoride is CC1Cc2c(cnn2-c2ccc(F)cc2)N1C(=O)Cl.CC1Cc2cnn(-c3ccc(F)cc3)c2C1.CCC[C@H](N)c1ccnc(S(C)(=O)=O)c1.CCC[C@H](NC(=O)N1c2cnn(-c3ccc(F)cc3)c2CC1C)c1ccnc(S(C)(=O)=O)c1.Cl.ClCCl.F.O=C(Cl)Cl.O=CO[O-].[Na+].
What is the InChIKey of sodium;carbonyl dichloride;dichloromethane;1-(4-fluorophenyl)-5-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole;1-(4-fluorophenyl)-5-methyl-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carbonyl chloride;1-(4-fluorophenyl)-5-methyl-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carboxamide;(1S)-1-(2-methylsulfonyl-4-pyridinyl)butan-1-amine;oxido formate;hydrochloride;hydrofluoride?
The InChIKey is RTQDFMBMONIZMR-WCHBVEDHSA-M. The full InChI is InChI=1S/C23H26FN5O3S.C13H11ClFN3O.C13H13FN2.C10H16N2O2S.CCl2O.CH2Cl2.CH2O3.ClH.FH.Na/c1-4-5-19(16-10-11-25-22(13-16)33(3,31)32)27-23(30)28-15(2)12-20-21(28)14-26-29(20)18-8-6-17(24)7-9-18;1-8-6-11-12(17(8)13(14)19)7-16-18(11)10-4-2-9(15)3-5-10;1-9-6-10-8-15-16(13(10)7-9)12-4-2-11(14)3-5-12;1-3-4-9(11)8-5-6-12-10(7-8)15(2,13)14;2-1(3)4;2-1-3;2-1-4-3;;;/h6-11,13-15,19H,4-5,12H2,1-3H3,(H,27,30);2-5,7-8H,6H2,1H3;2-5,8-9H,6-7H2,1H3;5-7,9H,3-4,11H2,1-2H3;;1H2;1,3H;2*1H;/q;;;;;;;;;+1/p-1/t15?,19-;;;9-;;;;;;/m0..0....../s1.
What are the key properties of sodium;carbonyl dichloride;dichloromethane;1-(4-fluorophenyl)-5-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole;1-(4-fluorophenyl)-5-methyl-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carbonyl chloride;1-(4-fluorophenyl)-5-methyl-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carboxamide;(1S)-1-(2-methylsulfonyl-4-pyridinyl)butan-1-amine;oxido formate;hydrochloride;hydrofluoride?
sodium;carbonyl dichloride;dichloromethane;1-(4-fluorophenyl)-5-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole;1-(4-fluorophenyl)-5-methyl-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carbonyl chloride;1-(4-fluorophenyl)-5-methyl-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carboxamide;(1S)-1-(2-methylsulfonyl-4-pyridinyl)butan-1-amine;oxido formate;hydrochloride;hydrofluoride has a molecular weight of 1520.16 g/mol, XLogP of 9.98, 13 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;carbonyl dichloride;dichloromethane;1-(4-fluorophenyl)-5-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole;1-(4-fluorophenyl)-5-methyl-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carbonyl chloride;1-(4-fluorophenyl)-5-methyl-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carboxamide;(1S)-1-(2-methylsulfonyl-4-pyridinyl)butan-1-amine;oxido formate;hydrochloride;hydrofluoride is sourced from PubChem (CID 158396300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).