3-[6-[(2R)-2-[3-[3-(carbamoylamino)-6-[(2R)-2-[3-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(methylcarbamoylamino)imidazo[1,2-b]pyridazin-8-yl]-2,5-difluorophenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-8-yl]-2,5-difluorophenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-1,1-dimethylurea

C54H50F6N18O3 — CID 129103378

IUPAC3-[6-[(2R)-2-[3-[3-(carbamoylamino)-6-[(2R)-2-[3-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(methylcarbamoylamino)imidazo[1,2-b]pyridazin-8-yl]-2,5-difluorophenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-8-yl]-2,5-difluorophenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-1,1-dimethylurea
SMILESCNC(=O)Nc1cnc2c(-c3cc(F)cc([C@H]4CCCN4c4cc(-c5cc(F)cc([C@H]6CCCN6c6ccc7ncc(NC(=O)N(C)C)n7n6)c5F)c5ncc(NC(N)=O)n5n4)c3F)cc(N3CCC[C@@H]3c3cc(F)ccc3F)nn12
InChIInChI=1S/C54H50F6N18O3/c1-62-53(80)67-46-26-65-51-33(22-43(71-78(46)51)74-15-4-7-38(74)34-17-27(55)10-11-37(34)58)31-19-29(57)21-36(49(31)60)40-9-6-16-75(40)44-23-32(50-64-25-45(66-52(61)79)77(50)70-44)30-18-28(56)20-35(48(30)59)39-8-5-14-73(39)42-13-12-41-63-24-47(76(41)69-42)68-54(81)72(2)3/h10-13,17-26,38-40H,4-9,14-16H2,1-3H3,(H,68,81)(H3,61,66,79)(H2,62,67,80)/t38-,39-,40-/m1/s1
InChIKeyLRVLOMLDTCUNGO-ACUYYCNJSA-N
MW1113.10 g/mol
LogP9.34
Rot. Bonds11

About 3-[6-[(2R)-2-[3-[3-(carbamoylamino)-6-[(2R)-2-[3-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(methylcarbamoylamino)imidazo[1,2-b]pyridazin-8-yl]-2,5-difluorophenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-8-yl]-2,5-difluorophenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-1,1-dimethylurea

3-[6-[(2R)-2-[3-[3-(carbamoylamino)-6-[(2R)-2-[3-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(methylcarbamoylamino)imidazo[1,2-b]pyridazin-8-yl]-2,5-difluorophenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-8-yl]-2,5-difluorophenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-1,1-dimethylurea (PubChem CID 129103378) has the molecular formula C54H50F6N18O3 and a molecular weight of 1113.10 g/mol. Its IUPAC name is 3-[6-[(2R)-2-[3-[3-(carbamoylamino)-6-[(2R)-2-[3-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(methylcarbamoylamino)imidazo[1,2-b]pyridazin-8-yl]-2,5-difluorophenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-8-yl]-2,5-difluorophenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[6-[(2R)-2-[3-[3-(carbamoylamino)-6-[(2R)-2-[3-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(methylcarbamoylamino)imidazo[1,2-b]pyridazin-8-yl]-2,5-difluorophenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-8-yl]-2,5-difluorophenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-1,1-dimethylurea
PubChem CID129103378
Molecular FormulaC54H50F6N18O3
Molecular Weight1113.10 g/mol
Exact Mass1112.42
IUPAC Name3-[6-[(2R)-2-[3-[3-(carbamoylamino)-6-[(2R)-2-[3-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(methylcarbamoylamino)imidazo[1,2-b]pyridazin-8-yl]-2,5-difluorophenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-8-yl]-2,5-difluorophenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-1,1-dimethylurea
SMILESCNC(=O)Nc1cnc2c(-c3cc(F)cc([C@H]4CCCN4c4cc(-c5cc(F)cc([C@H]6CCCN6c6ccc7ncc(NC(=O)N(C)C)n7n6)c5F)c5ncc(NC(N)=O)n5n4)c3F)cc(N3CCC[C@@H]3c3cc(F)ccc3F)nn12
InChIInChI=1S/C54H50F6N18O3/c1-62-53(80)67-46-26-65-51-33(22-43(71-78(46)51)74-15-4-7-38(74)34-17-27(55)10-11-37(34)58)31-19-29(57)21-36(49(31)60)40-9-6-16-75(40)44-23-32(50-64-25-45(66-52(61)79)77(50)70-44)30-18-28(56)20-35(48(30)59)39-8-5-14-73(39)42-13-12-41-63-24-47(76(41)69-42)68-54(81)72(2)3/h10-13,17-26,38-40H,4-9,14-16H2,1-3H3,(H,68,81)(H3,61,66,79)(H2,62,67,80)/t38-,39-,40-/m1/s1
InChIKeyLRVLOMLDTCUNGO-ACUYYCNJSA-N
XLogP9.34
TPSA228.88 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001113.10
LogP ≤ 59.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze 3-[6-[(2R)-2-[3-[3-(carbamoylamino)-6-[(2R)-2-[3-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(methylcarbamoylamino)imidazo[1,2-b]pyridazin-8-yl]-2,5-difluorophenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-8-yl]-2,5-difluorophenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-1,1-dimethylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2R)-2-[3-[3-(carbamoylamino)-6-[(2R)-2-[3-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(methylcarbamoylamino)imidazo[1,2-b]pyridazin-8-yl]-2,5-difluorophenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-8-yl]-2,5-difluorophenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-1,1-dimethylurea?
The IUPAC name of 3-[6-[(2R)-2-[3-[3-(carbamoylamino)-6-[(2R)-2-[3-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(methylcarbamoylamino)imidazo[1,2-b]pyridazin-8-yl]-2,5-difluorophenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-8-yl]-2,5-difluorophenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-1,1-dimethylurea (CID 129103378) is 3-[6-[(2R)-2-[3-[3-(carbamoylamino)-6-[(2R)-2-[3-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(methylcarbamoylamino)imidazo[1,2-b]pyridazin-8-yl]-2,5-difluorophenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-8-yl]-2,5-difluorophenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[6-[(2R)-2-[3-[3-(carbamoylamino)-6-[(2R)-2-[3-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(methylcarbamoylamino)imidazo[1,2-b]pyridazin-8-yl]-2,5-difluorophenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-8-yl]-2,5-difluorophenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[6-[(2R)-2-[3-[3-(carbamoylamino)-6-[(2R)-2-[3-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(methylcarbamoylamino)imidazo[1,2-b]pyridazin-8-yl]-2,5-difluorophenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-8-yl]-2,5-difluorophenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-1,1-dimethylurea is CNC(=O)Nc1cnc2c(-c3cc(F)cc([C@H]4CCCN4c4cc(-c5cc(F)cc([C@H]6CCCN6c6ccc7ncc(NC(=O)N(C)C)n7n6)c5F)c5ncc(NC(N)=O)n5n4)c3F)cc(N3CCC[C@@H]3c3cc(F)ccc3F)nn12.
What is the InChIKey of 3-[6-[(2R)-2-[3-[3-(carbamoylamino)-6-[(2R)-2-[3-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(methylcarbamoylamino)imidazo[1,2-b]pyridazin-8-yl]-2,5-difluorophenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-8-yl]-2,5-difluorophenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-1,1-dimethylurea?
The InChIKey is LRVLOMLDTCUNGO-ACUYYCNJSA-N. The full InChI is InChI=1S/C54H50F6N18O3/c1-62-53(80)67-46-26-65-51-33(22-43(71-78(46)51)74-15-4-7-38(74)34-17-27(55)10-11-37(34)58)31-19-29(57)21-36(49(31)60)40-9-6-16-75(40)44-23-32(50-64-25-45(66-52(61)79)77(50)70-44)30-18-28(56)20-35(48(30)59)39-8-5-14-73(39)42-13-12-41-63-24-47(76(41)69-42)68-54(81)72(2)3/h10-13,17-26,38-40H,4-9,14-16H2,1-3H3,(H,68,81)(H3,61,66,79)(H2,62,67,80)/t38-,39-,40-/m1/s1.
What are the key properties of 3-[6-[(2R)-2-[3-[3-(carbamoylamino)-6-[(2R)-2-[3-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(methylcarbamoylamino)imidazo[1,2-b]pyridazin-8-yl]-2,5-difluorophenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-8-yl]-2,5-difluorophenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-1,1-dimethylurea?
3-[6-[(2R)-2-[3-[3-(carbamoylamino)-6-[(2R)-2-[3-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(methylcarbamoylamino)imidazo[1,2-b]pyridazin-8-yl]-2,5-difluorophenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-8-yl]-2,5-difluorophenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-1,1-dimethylurea has a molecular weight of 1113.10 g/mol, XLogP of 9.34, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2R)-2-[3-[3-(carbamoylamino)-6-[(2R)-2-[3-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(methylcarbamoylamino)imidazo[1,2-b]pyridazin-8-yl]-2,5-difluorophenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-8-yl]-2,5-difluorophenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-1,1-dimethylurea is sourced from PubChem (CID 129103378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).