4-amino-1-[(3R)-1-[(Z)-3-cyclopropyl-2-isocyanoprop-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-5,5-difluoropiperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-3-[4-(2-fluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one

C85H82F3N17O9 — CID 162212151

IUPAC4-amino-1-[(3R)-1-[(Z)-3-cyclopropyl-2-isocyanoprop-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-5,5-difluoropiperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-3-[4-(2-fluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one
SMILESC=CC(=O)N1CCCC(n2cc(-c3ccc(Oc4ccccc4F)cc3)c3c(N)n[nH]c(=O)c32)C1.CN(C)C/C=C/C(=O)N1C[C@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)CC(F)(F)C1.[C-]#[N+]/C(=C\C1CC1)C(=O)N1CCC[C@@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)C1
InChIInChI=1S/C30H28N6O3.C29H30F2N6O3.C26H24FN5O3/c1-32-25(16-19-9-10-19)30(38)35-15-5-6-21(17-35)36-18-24(26-27(36)29(37)34-33-28(26)31)20-11-13-23(14-12-20)39-22-7-3-2-4-8-22;1-35(2)14-6-9-24(38)36-16-20(15-29(30,31)18-36)37-17-23(25-26(37)28(39)34-33-27(25)32)19-10-12-22(13-11-19)40-21-7-4-3-5-8-21;1-2-22(33)31-13-5-6-17(14-31)32-15-19(23-24(32)26(34)30-29-25(23)28)16-9-11-18(12-10-16)35-21-8-4-3-7-20(21)27/h2-4,7-8,11-14,16,18-19,21H,5-6,9-10,15,17H2,(H2,31,33)(H,34,37);3-13,17,20H,14-16,18H2,1-2H3,(H2,32,33)(H,34,39);2-4,7-12,15,17H,1,5-6,13-14H2,(H2,28,29)(H,30,34)/b25-16-;9-6+;/t21-;20-;/m11./s1
InChIKeyZSZKLIMUFYFISF-SWITXPARSA-N
MW1542.69 g/mol
LogP13.69
Rot. Bonds18

About 4-amino-1-[(3R)-1-[(Z)-3-cyclopropyl-2-isocyanoprop-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-5,5-difluoropiperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-3-[4-(2-fluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one

4-amino-1-[(3R)-1-[(Z)-3-cyclopropyl-2-isocyanoprop-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-5,5-difluoropiperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-3-[4-(2-fluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one (PubChem CID 162212151) has the molecular formula C85H82F3N17O9 and a molecular weight of 1542.69 g/mol. Its IUPAC name is 4-amino-1-[(3R)-1-[(Z)-3-cyclopropyl-2-isocyanoprop-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-5,5-difluoropiperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-3-[4-(2-fluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one.

Molecular Properties

Compound Name4-amino-1-[(3R)-1-[(Z)-3-cyclopropyl-2-isocyanoprop-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-5,5-difluoropiperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-3-[4-(2-fluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one
PubChem CID162212151
Molecular FormulaC85H82F3N17O9
Molecular Weight1542.69 g/mol
Exact Mass1541.64
IUPAC Name4-amino-1-[(3R)-1-[(Z)-3-cyclopropyl-2-isocyanoprop-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-5,5-difluoropiperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-3-[4-(2-fluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one
SMILESC=CC(=O)N1CCCC(n2cc(-c3ccc(Oc4ccccc4F)cc3)c3c(N)n[nH]c(=O)c32)C1.CN(C)C/C=C/C(=O)N1C[C@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)CC(F)(F)C1.[C-]#[N+]/C(=C\C1CC1)C(=O)N1CCC[C@@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)C1
InChIInChI=1S/C30H28N6O3.C29H30F2N6O3.C26H24FN5O3/c1-32-25(16-19-9-10-19)30(38)35-15-5-6-21(17-35)36-18-24(26-27(36)29(37)34-33-28(26)31)20-11-13-23(14-12-20)39-22-7-3-2-4-8-22;1-35(2)14-6-9-24(38)36-16-20(15-29(30,31)18-36)37-17-23(25-26(37)28(39)34-33-27(25)32)19-10-12-22(13-11-19)40-21-7-4-3-5-8-21;1-2-22(33)31-13-5-6-17(14-31)32-15-19(23-24(32)26(34)30-29-25(23)28)16-9-11-18(12-10-16)35-21-8-4-3-7-20(21)27/h2-4,7-8,11-14,16,18-19,21H,5-6,9-10,15,17H2,(H2,31,33)(H,34,37);3-13,17,20H,14-16,18H2,1-2H3,(H2,32,33)(H,34,39);2-4,7-12,15,17H,1,5-6,13-14H2,(H2,28,29)(H,30,34)/b25-16-;9-6+;/t21-;20-;/m11./s1
InChIKeyZSZKLIMUFYFISF-SWITXPARSA-N
XLogP13.69
TPSA326.32 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001542.69
LogP ≤ 513.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-amino-1-[(3R)-1-[(Z)-3-cyclopropyl-2-isocyanoprop-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-5,5-difluoropiperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-3-[4-(2-fluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one 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 4-amino-1-[(3R)-1-[(Z)-3-cyclopropyl-2-isocyanoprop-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-5,5-difluoropiperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-3-[4-(2-fluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one?
The IUPAC name of 4-amino-1-[(3R)-1-[(Z)-3-cyclopropyl-2-isocyanoprop-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-5,5-difluoropiperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-3-[4-(2-fluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one (CID 162212151) is 4-amino-1-[(3R)-1-[(Z)-3-cyclopropyl-2-isocyanoprop-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-5,5-difluoropiperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-3-[4-(2-fluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one.
What is the SMILES notation for 4-amino-1-[(3R)-1-[(Z)-3-cyclopropyl-2-isocyanoprop-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-5,5-difluoropiperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-3-[4-(2-fluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one?
The canonical SMILES for 4-amino-1-[(3R)-1-[(Z)-3-cyclopropyl-2-isocyanoprop-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-5,5-difluoropiperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-3-[4-(2-fluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one is C=CC(=O)N1CCCC(n2cc(-c3ccc(Oc4ccccc4F)cc3)c3c(N)n[nH]c(=O)c32)C1.CN(C)C/C=C/C(=O)N1C[C@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)CC(F)(F)C1.[C-]#[N+]/C(=C\C1CC1)C(=O)N1CCC[C@@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)C1.
What is the InChIKey of 4-amino-1-[(3R)-1-[(Z)-3-cyclopropyl-2-isocyanoprop-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-5,5-difluoropiperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-3-[4-(2-fluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one?
The InChIKey is ZSZKLIMUFYFISF-SWITXPARSA-N. The full InChI is InChI=1S/C30H28N6O3.C29H30F2N6O3.C26H24FN5O3/c1-32-25(16-19-9-10-19)30(38)35-15-5-6-21(17-35)36-18-24(26-27(36)29(37)34-33-28(26)31)20-11-13-23(14-12-20)39-22-7-3-2-4-8-22;1-35(2)14-6-9-24(38)36-16-20(15-29(30,31)18-36)37-17-23(25-26(37)28(39)34-33-27(25)32)19-10-12-22(13-11-19)40-21-7-4-3-5-8-21;1-2-22(33)31-13-5-6-17(14-31)32-15-19(23-24(32)26(34)30-29-25(23)28)16-9-11-18(12-10-16)35-21-8-4-3-7-20(21)27/h2-4,7-8,11-14,16,18-19,21H,5-6,9-10,15,17H2,(H2,31,33)(H,34,37);3-13,17,20H,14-16,18H2,1-2H3,(H2,32,33)(H,34,39);2-4,7-12,15,17H,1,5-6,13-14H2,(H2,28,29)(H,30,34)/b25-16-;9-6+;/t21-;20-;/m11./s1.
What are the key properties of 4-amino-1-[(3R)-1-[(Z)-3-cyclopropyl-2-isocyanoprop-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-5,5-difluoropiperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-3-[4-(2-fluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one?
4-amino-1-[(3R)-1-[(Z)-3-cyclopropyl-2-isocyanoprop-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-5,5-difluoropiperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-3-[4-(2-fluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one has a molecular weight of 1542.69 g/mol, XLogP of 13.69, 18 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(3R)-1-[(Z)-3-cyclopropyl-2-isocyanoprop-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-5,5-difluoropiperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-3-[4-(2-fluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one is sourced from PubChem (CID 162212151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).