N-[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide

C40H40FN9O5S3 — CID 73297158

IUPACN-[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(F)c1)c1csc(N2CCc3cccc(C(=O)Nc4cn5ncccc5n4)c3C2)n1
InChIInChI=1S/C40H40FN9O5S3/c41-33-22-30(11-12-34(33)43-28(14-16-48-18-20-55-21-19-48)25-56-29-7-2-1-3-8-29)58(53,54)47-39(52)35-26-57-40(44-35)49-17-13-27-6-4-9-31(32(27)23-49)38(51)46-36-24-50-37(45-36)10-5-15-42-50/h1-12,15,22,24,26,28,43H,13-14,16-21,23,25H2,(H,46,51)(H,47,52)/t28-/m1/s1
InChIKeyWGYKQPUMWHBVGF-MUUNZHRXSA-N
MW842.02 g/mol
LogP5.55
Rot. Bonds14

About N-[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide

N-[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 73297158) has the molecular formula C40H40FN9O5S3 and a molecular weight of 842.02 g/mol. Its IUPAC name is N-[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide
PubChem CID73297158
Molecular FormulaC40H40FN9O5S3
Molecular Weight842.02 g/mol
Exact Mass841.23
IUPAC NameN-[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(F)c1)c1csc(N2CCc3cccc(C(=O)Nc4cn5ncccc5n4)c3C2)n1
InChIInChI=1S/C40H40FN9O5S3/c41-33-22-30(11-12-34(33)43-28(14-16-48-18-20-55-21-19-48)25-56-29-7-2-1-3-8-29)58(53,54)47-39(52)35-26-57-40(44-35)49-17-13-27-6-4-9-31(32(27)23-49)38(51)46-36-24-50-37(45-36)10-5-15-42-50/h1-12,15,22,24,26,28,43H,13-14,16-21,23,25H2,(H,46,51)(H,47,52)/t28-/m1/s1
InChIKeyWGYKQPUMWHBVGF-MUUNZHRXSA-N
XLogP5.55
TPSA163.16 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.02
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze N-[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide (CID 73297158) is N-[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide is O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(F)c1)c1csc(N2CCc3cccc(C(=O)Nc4cn5ncccc5n4)c3C2)n1.
What is the InChIKey of N-[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is WGYKQPUMWHBVGF-MUUNZHRXSA-N. The full InChI is InChI=1S/C40H40FN9O5S3/c41-33-22-30(11-12-34(33)43-28(14-16-48-18-20-55-21-19-48)25-56-29-7-2-1-3-8-29)58(53,54)47-39(52)35-26-57-40(44-35)49-17-13-27-6-4-9-31(32(27)23-49)38(51)46-36-24-50-37(45-36)10-5-15-42-50/h1-12,15,22,24,26,28,43H,13-14,16-21,23,25H2,(H,46,51)(H,47,52)/t28-/m1/s1.
What are the key properties of N-[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide?
N-[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 842.02 g/mol, XLogP of 5.55, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 73297158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).