N-imidazo[1,2-b]pyridazin-2-yl-2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

C43H42F3N9O5S2 — CID 73295240

IUPACN-imidazo[1,2-b]pyridazin-2-yl-2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(C(F)(F)F)c1)c1cccc(N2CCc3cccc(C(=O)Nc4cn5ncccc5n4)c3C2)n1
InChIInChI=1S/C43H42F3N9O5S2/c44-43(45,46)35-25-32(14-15-36(35)48-30(17-19-53-21-23-60-24-22-53)28-61-31-8-2-1-3-9-31)62(58,59)52-42(57)37-11-5-12-39(49-37)54-20-16-29-7-4-10-33(34(29)26-54)41(56)51-38-27-55-40(50-38)13-6-18-47-55/h1-15,18,25,27,30,48H,16-17,19-24,26,28H2,(H,51,56)(H,52,57)/t30-/m1/s1
InChIKeyDZRDLRZHLOQKJD-SSEXGKCCSA-N
MW886.00 g/mol
LogP6.37
Rot. Bonds14

About N-imidazo[1,2-b]pyridazin-2-yl-2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

N-imidazo[1,2-b]pyridazin-2-yl-2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 73295240) has the molecular formula C43H42F3N9O5S2 and a molecular weight of 886.00 g/mol. Its IUPAC name is N-imidazo[1,2-b]pyridazin-2-yl-2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide.

Molecular Properties

Compound NameN-imidazo[1,2-b]pyridazin-2-yl-2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
PubChem CID73295240
Molecular FormulaC43H42F3N9O5S2
Molecular Weight886.00 g/mol
Exact Mass885.27
IUPAC NameN-imidazo[1,2-b]pyridazin-2-yl-2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(C(F)(F)F)c1)c1cccc(N2CCc3cccc(C(=O)Nc4cn5ncccc5n4)c3C2)n1
InChIInChI=1S/C43H42F3N9O5S2/c44-43(45,46)35-25-32(14-15-36(35)48-30(17-19-53-21-23-60-24-22-53)28-61-31-8-2-1-3-9-31)62(58,59)52-42(57)37-11-5-12-39(49-37)54-20-16-29-7-4-10-33(34(29)26-54)41(56)51-38-27-55-40(50-38)13-6-18-47-55/h1-15,18,25,27,30,48H,16-17,19-24,26,28H2,(H,51,56)(H,52,57)/t30-/m1/s1
InChIKeyDZRDLRZHLOQKJD-SSEXGKCCSA-N
XLogP6.37
TPSA163.16 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.00
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze N-imidazo[1,2-b]pyridazin-2-yl-2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-imidazo[1,2-b]pyridazin-2-yl-2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The IUPAC name of N-imidazo[1,2-b]pyridazin-2-yl-2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 73295240) is N-imidazo[1,2-b]pyridazin-2-yl-2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide.
What is the SMILES notation for N-imidazo[1,2-b]pyridazin-2-yl-2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The canonical SMILES for N-imidazo[1,2-b]pyridazin-2-yl-2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(C(F)(F)F)c1)c1cccc(N2CCc3cccc(C(=O)Nc4cn5ncccc5n4)c3C2)n1.
What is the InChIKey of N-imidazo[1,2-b]pyridazin-2-yl-2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The InChIKey is DZRDLRZHLOQKJD-SSEXGKCCSA-N. The full InChI is InChI=1S/C43H42F3N9O5S2/c44-43(45,46)35-25-32(14-15-36(35)48-30(17-19-53-21-23-60-24-22-53)28-61-31-8-2-1-3-9-31)62(58,59)52-42(57)37-11-5-12-39(49-37)54-20-16-29-7-4-10-33(34(29)26-54)41(56)51-38-27-55-40(50-38)13-6-18-47-55/h1-15,18,25,27,30,48H,16-17,19-24,26,28H2,(H,51,56)(H,52,57)/t30-/m1/s1.
What are the key properties of N-imidazo[1,2-b]pyridazin-2-yl-2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?
N-imidazo[1,2-b]pyridazin-2-yl-2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 886.00 g/mol, XLogP of 6.37, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-imidazo[1,2-b]pyridazin-2-yl-2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 73295240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).