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

C41H40F3N9O5S3 — CID 73295413

IUPAC2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(C(F)(F)F)c1)c1csc(N2CCc3cccc(C(=O)Nc4cn5ncccc5n4)c3C2)n1
InChIInChI=1S/C41H40F3N9O5S3/c42-41(43,44)33-22-30(11-12-34(33)46-28(14-16-51-18-20-58-21-19-51)25-59-29-7-2-1-3-8-29)61(56,57)50-39(55)35-26-60-40(47-35)52-17-13-27-6-4-9-31(32(27)23-52)38(54)49-36-24-53-37(48-36)10-5-15-45-53/h1-12,15,22,24,26,28,46H,13-14,16-21,23,25H2,(H,49,54)(H,50,55)/t28-/m1/s1
InChIKeyONQRTUUXQYTQMG-MUUNZHRXSA-N
MW892.02 g/mol
LogP6.43
Rot. Bonds14

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

2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide (PubChem CID 73295413) has the molecular formula C41H40F3N9O5S3 and a molecular weight of 892.02 g/mol. Its IUPAC name is 2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide
PubChem CID73295413
Molecular FormulaC41H40F3N9O5S3
Molecular Weight892.02 g/mol
Exact Mass891.23
IUPAC Name2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(C(F)(F)F)c1)c1csc(N2CCc3cccc(C(=O)Nc4cn5ncccc5n4)c3C2)n1
InChIInChI=1S/C41H40F3N9O5S3/c42-41(43,44)33-22-30(11-12-34(33)46-28(14-16-51-18-20-58-21-19-51)25-59-29-7-2-1-3-8-29)61(56,57)50-39(55)35-26-60-40(47-35)52-17-13-27-6-4-9-31(32(27)23-52)38(54)49-36-24-53-37(48-36)10-5-15-45-53/h1-12,15,22,24,26,28,46H,13-14,16-21,23,25H2,(H,49,54)(H,50,55)/t28-/m1/s1
InChIKeyONQRTUUXQYTQMG-MUUNZHRXSA-N
XLogP6.43
TPSA163.16 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.02
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide (CID 73295413) is 2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide is O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(C(F)(F)F)c1)c1csc(N2CCc3cccc(C(=O)Nc4cn5ncccc5n4)c3C2)n1.
What is the InChIKey of 2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide?
The InChIKey is ONQRTUUXQYTQMG-MUUNZHRXSA-N. The full InChI is InChI=1S/C41H40F3N9O5S3/c42-41(43,44)33-22-30(11-12-34(33)46-28(14-16-51-18-20-58-21-19-51)25-59-29-7-2-1-3-8-29)61(56,57)50-39(55)35-26-60-40(47-35)52-17-13-27-6-4-9-31(32(27)23-52)38(54)49-36-24-53-37(48-36)10-5-15-45-53/h1-12,15,22,24,26,28,46H,13-14,16-21,23,25H2,(H,49,54)(H,50,55)/t28-/m1/s1.
What are the key properties of 2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide?
2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide has a molecular weight of 892.02 g/mol, XLogP of 6.43, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 73295413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).