1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)ethyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[(2-methylsulfonyl-4-pyridinyl)methyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)propyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4-carboxamide

C101H83F8N29O13S4 — CID 159322771

IUPAC1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)ethyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[(2-methylsulfonyl-4-pyridinyl)methyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)propyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4-carboxamide
SMILESCC[C@H](NC(=O)c1nncc2c1cnn2-c1ccc(F)cc1)c1ccc(S(C)(=O)=O)nc1.CC[C@H](NC(=O)c1nncc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(C)(=O)=O)c1.CS(=O)(=O)c1cc(CNC(=O)c2nncc3c2cnn3-c2ccc(F)cc2)ccn1.C[C@H](NC(=O)c1nncc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(C)(=O)=O)c1.O=C(NCc1cccc(C(F)(F)F)c1)c1ncnc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/2C21H19FN6O3S.C20H13F4N5O.C20H17FN6O3S.C19H15FN6O3S/c1-3-17(13-4-9-19(23-10-13)32(2,30)31)26-21(29)20-16-11-25-28(18(16)12-24-27-20)15-7-5-14(22)6-8-15;1-3-17(13-8-9-23-19(10-13)32(2,30)31)26-21(29)20-16-11-25-28(18(16)12-24-27-20)15-6-4-14(22)5-7-15;21-14-4-6-15(7-5-14)29-18-16(10-28-29)17(26-11-27-18)19(30)25-9-12-2-1-3-13(8-12)20(22,23)24;1-12(13-7-8-22-18(9-13)31(2,29)30)25-20(28)19-16-10-24-27(17(16)11-23-26-19)15-5-3-14(21)4-6-15;1-30(28,29)17-8-12(6-7-21-17)9-22-19(27)18-15-10-24-26(16(15)11-23-25-18)14-4-2-13(20)3-5-14/h2*4-12,17H,3H2,1-2H3,(H,26,29);1-8,10-11H,9H2,(H,25,30);3-12H,1-2H3,(H,25,28);2-8,10-11H,9H2,1H3,(H,22,27)/t2*17-;;12-;/m00.0./s1
InChIKeyLDYZNTXQMNVCDR-HVDFKKIUSA-N
MW2191.22 g/mol
LogP13.10
Rot. Bonds26

About 1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)ethyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[(2-methylsulfonyl-4-pyridinyl)methyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)propyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4-carboxamide

1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)ethyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[(2-methylsulfonyl-4-pyridinyl)methyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)propyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4-carboxamide (PubChem CID 159322771) has the molecular formula C101H83F8N29O13S4 and a molecular weight of 2191.22 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)ethyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[(2-methylsulfonyl-4-pyridinyl)methyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)propyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)ethyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[(2-methylsulfonyl-4-pyridinyl)methyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)propyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4-carboxamide
PubChem CID159322771
Molecular FormulaC101H83F8N29O13S4
Molecular Weight2191.22 g/mol
Exact Mass2189.55
IUPAC Name1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)ethyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[(2-methylsulfonyl-4-pyridinyl)methyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)propyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4-carboxamide
SMILESCC[C@H](NC(=O)c1nncc2c1cnn2-c1ccc(F)cc1)c1ccc(S(C)(=O)=O)nc1.CC[C@H](NC(=O)c1nncc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(C)(=O)=O)c1.CS(=O)(=O)c1cc(CNC(=O)c2nncc3c2cnn3-c2ccc(F)cc2)ccn1.C[C@H](NC(=O)c1nncc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(C)(=O)=O)c1.O=C(NCc1cccc(C(F)(F)F)c1)c1ncnc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/2C21H19FN6O3S.C20H13F4N5O.C20H17FN6O3S.C19H15FN6O3S/c1-3-17(13-4-9-19(23-10-13)32(2,30)31)26-21(29)20-16-11-25-28(18(16)12-24-27-20)15-7-5-14(22)6-8-15;1-3-17(13-8-9-23-19(10-13)32(2,30)31)26-21(29)20-16-11-25-28(18(16)12-24-27-20)15-6-4-14(22)5-7-15;21-14-4-6-15(7-5-14)29-18-16(10-28-29)17(26-11-27-18)19(30)25-9-12-2-1-3-13(8-12)20(22,23)24;1-12(13-7-8-22-18(9-13)31(2,29)30)25-20(28)19-16-10-24-27(17(16)11-23-26-19)15-5-3-14(21)4-6-15;1-30(28,29)17-8-12(6-7-21-17)9-22-19(27)18-15-10-24-26(16(15)11-23-25-18)14-4-2-13(20)3-5-14/h2*4-12,17H,3H2,1-2H3,(H,26,29);1-8,10-11H,9H2,(H,25,30);3-12H,1-2H3,(H,25,28);2-8,10-11H,9H2,1H3,(H,22,27)/t2*17-;;12-;/m00.0./s1
InChIKeyLDYZNTXQMNVCDR-HVDFKKIUSA-N
XLogP13.10
TPSA551.62 Ų
H-Bond Donors5
H-Bond Acceptors37
Rotatable Bonds26
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002191.22
LogP ≤ 513.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1037

Analyze 1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)ethyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[(2-methylsulfonyl-4-pyridinyl)methyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)propyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)ethyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[(2-methylsulfonyl-4-pyridinyl)methyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)propyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)ethyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[(2-methylsulfonyl-4-pyridinyl)methyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)propyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4-carboxamide (CID 159322771) is 1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)ethyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[(2-methylsulfonyl-4-pyridinyl)methyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)propyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)ethyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[(2-methylsulfonyl-4-pyridinyl)methyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)propyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)ethyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[(2-methylsulfonyl-4-pyridinyl)methyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)propyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4-carboxamide is CC[C@H](NC(=O)c1nncc2c1cnn2-c1ccc(F)cc1)c1ccc(S(C)(=O)=O)nc1.CC[C@H](NC(=O)c1nncc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(C)(=O)=O)c1.CS(=O)(=O)c1cc(CNC(=O)c2nncc3c2cnn3-c2ccc(F)cc2)ccn1.C[C@H](NC(=O)c1nncc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(C)(=O)=O)c1.O=C(NCc1cccc(C(F)(F)F)c1)c1ncnc2c1cnn2-c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)ethyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[(2-methylsulfonyl-4-pyridinyl)methyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)propyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4-carboxamide?
The InChIKey is LDYZNTXQMNVCDR-HVDFKKIUSA-N. The full InChI is InChI=1S/2C21H19FN6O3S.C20H13F4N5O.C20H17FN6O3S.C19H15FN6O3S/c1-3-17(13-4-9-19(23-10-13)32(2,30)31)26-21(29)20-16-11-25-28(18(16)12-24-27-20)15-7-5-14(22)6-8-15;1-3-17(13-8-9-23-19(10-13)32(2,30)31)26-21(29)20-16-11-25-28(18(16)12-24-27-20)15-6-4-14(22)5-7-15;21-14-4-6-15(7-5-14)29-18-16(10-28-29)17(26-11-27-18)19(30)25-9-12-2-1-3-13(8-12)20(22,23)24;1-12(13-7-8-22-18(9-13)31(2,29)30)25-20(28)19-16-10-24-27(17(16)11-23-26-19)15-5-3-14(21)4-6-15;1-30(28,29)17-8-12(6-7-21-17)9-22-19(27)18-15-10-24-26(16(15)11-23-25-18)14-4-2-13(20)3-5-14/h2*4-12,17H,3H2,1-2H3,(H,26,29);1-8,10-11H,9H2,(H,25,30);3-12H,1-2H3,(H,25,28);2-8,10-11H,9H2,1H3,(H,22,27)/t2*17-;;12-;/m00.0./s1.
What are the key properties of 1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)ethyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[(2-methylsulfonyl-4-pyridinyl)methyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)propyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4-carboxamide?
1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)ethyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[(2-methylsulfonyl-4-pyridinyl)methyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)propyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4-carboxamide has a molecular weight of 2191.22 g/mol, XLogP of 13.10, 26 rotatable bonds, 5 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)ethyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[(2-methylsulfonyl-4-pyridinyl)methyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)propyl]pyrazolo[3,4-d]pyridazine-4-carboxamide;1-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 159322771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).