1-[3-[7-[1-[3-(cyanomethyl)-1-(1-methylpyrazol-3-yl)sulfonylazetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C27H24F3N11O3S — CID 57385637

IUPAC1-[3-[7-[1-[3-(cyanomethyl)-1-(1-methylpyrazol-3-yl)sulfonylazetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCn1ccc(S(=O)(=O)N2CC(CC#N)(n3cc(-c4cnn5c(-c6cccc(NC(=O)NCC(F)(F)F)c6)cnc5c4)cn3)C2)n1
InChIInChI=1S/C27H24F3N11O3S/c1-38-8-5-24(37-38)45(43,44)39-16-26(17-39,6-7-31)40-14-20(12-34-40)19-10-23-32-13-22(41(23)35-11-19)18-3-2-4-21(9-18)36-25(42)33-15-27(28,29)30/h2-5,8-14H,6,15-17H2,1H3,(H2,33,36,42)
InChIKeyHISHMMXSPIFLHI-UHFFFAOYSA-N
MW639.62 g/mol
LogP2.99
Rot. Bonds8

About 1-[3-[7-[1-[3-(cyanomethyl)-1-(1-methylpyrazol-3-yl)sulfonylazetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[3-[7-[1-[3-(cyanomethyl)-1-(1-methylpyrazol-3-yl)sulfonylazetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 57385637) has the molecular formula C27H24F3N11O3S and a molecular weight of 639.62 g/mol. Its IUPAC name is 1-[3-[7-[1-[3-(cyanomethyl)-1-(1-methylpyrazol-3-yl)sulfonylazetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-[7-[1-[3-(cyanomethyl)-1-(1-methylpyrazol-3-yl)sulfonylazetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID57385637
Molecular FormulaC27H24F3N11O3S
Molecular Weight639.62 g/mol
Exact Mass639.17
IUPAC Name1-[3-[7-[1-[3-(cyanomethyl)-1-(1-methylpyrazol-3-yl)sulfonylazetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCn1ccc(S(=O)(=O)N2CC(CC#N)(n3cc(-c4cnn5c(-c6cccc(NC(=O)NCC(F)(F)F)c6)cnc5c4)cn3)C2)n1
InChIInChI=1S/C27H24F3N11O3S/c1-38-8-5-24(37-38)45(43,44)39-16-26(17-39,6-7-31)40-14-20(12-34-40)19-10-23-32-13-22(41(23)35-11-19)18-3-2-4-21(9-18)36-25(42)33-15-27(28,29)30/h2-5,8-14H,6,15-17H2,1H3,(H2,33,36,42)
InChIKeyHISHMMXSPIFLHI-UHFFFAOYSA-N
XLogP2.99
TPSA168.13 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.62
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

1-[6-[5-(Tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-pyrazin-2-ylethyl)urea
CID 70682086
1-[6-[5-(Tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-pyrazol-1-ylethyl)urea
CID 70690496
N-[3-(7-{1-[2-(3,3-Difluoropyrrolidin-1-yl)-1-methyl-2-oxoethyl]-1H-pyrazol-4-yl}imidazo[1,2-b]pyridazin-3-yl)phenyl]-N'-(2,2,2-trifluoroethyl)urea
CID 57385130
N-(Cyanomethyl)-2-(4-{3-[3-({[(2,2,2-trifluoroethyl)amino]carbonyl}amino)phenyl]imidazo[1,2-b]pyridazin-7-yl}-1H-pyrazol-1-yl)propanamide
CID 57385131
N-[3-(7-{1-[2-(3-Cyanopyrrolidin-1-yl)-1-methyl-2-oxoethyl]-1H-pyrazol-4-yl}imidazo[1,2-b]pyridazin-3-yl)phenyl]-N'-(2,2,2-trifluoroethyl)urea
CID 57385382
N-[3-(7-{1-[2-(3-Cyanoazetidin-1-yl)-1-methyl-2-oxoethyl]-1H-pyrazol-4-yl}imidazo[1,2-b]pyridazin-3-yl)phenyl]-N'-(2,2,2-trifluoroethyl)urea
CID 57385636
N-{3-[7-(1-{3-(Cyanomethyl)-1-[(5-methylisoxazol-4-yl)sulfonyl]azetidin-3-yl}-1H-pyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl}-N'-(2,2,2-trifluoroethyl)urea
CID 57385638
N-[3-(7-{1-[3-(Cyanomethyl)-1-(methoxyacetyl)azetidin-3-yl]-1H-pyrazol-4-yl}imidazo[1,2-b]pyridazin-3-yl)phenyl]-N'-(2,2,2-trifluoroethyl)urea
CID 57385639
N-{3-[7-(1-{3-(Cyanomethyl)-1-[(dimethylamino)acetyl]azetidin-3-yl}-1H-pyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl}-N'-(2,2,2-trifluoroethyl)urea
CID 57385889
N-[3-(7-{1-[1-(Cyanoacetyl)-3-(cyanomethyl)azetidin-3-yl]-1H-pyrazol-4-yl}imidazo[1,2-b]pyridazin-3-yl)phenyl]-N'-(2,2,2-trifluoroethyl)urea
CID 57385890
N-[3-(7-{1-[3-(Cyanomethyl)-1-(cyclopropylacetyl)azetidin-3-yl]-1H-pyrazol-4-yl}imidazo[1,2-b]pyridazin-3-yl)phenyl]-N'-(2,2,2-trifluoroethyl)urea
CID 57385891
N-{3-[7-(1-{3-(Cyanomethyl)-1-[(1-methylcyclopropyl)carbonyl]azetidin-3-yl}-1H-pyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl}-N'-(2,2,2-trifluoroethyl)urea
CID 57385892

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[1-[3-(cyanomethyl)-1-(1-methylpyrazol-3-yl)sulfonylazetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-[7-[1-[3-(cyanomethyl)-1-(1-methylpyrazol-3-yl)sulfonylazetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 57385637) is 1-[3-[7-[1-[3-(cyanomethyl)-1-(1-methylpyrazol-3-yl)sulfonylazetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[3-[7-[1-[3-(cyanomethyl)-1-(1-methylpyrazol-3-yl)sulfonylazetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-[7-[1-[3-(cyanomethyl)-1-(1-methylpyrazol-3-yl)sulfonylazetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is Cn1ccc(S(=O)(=O)N2CC(CC#N)(n3cc(-c4cnn5c(-c6cccc(NC(=O)NCC(F)(F)F)c6)cnc5c4)cn3)C2)n1.
What is the InChIKey of 1-[3-[7-[1-[3-(cyanomethyl)-1-(1-methylpyrazol-3-yl)sulfonylazetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is HISHMMXSPIFLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N11O3S/c1-38-8-5-24(37-38)45(43,44)39-16-26(17-39,6-7-31)40-14-20(12-34-40)19-10-23-32-13-22(41(23)35-11-19)18-3-2-4-21(9-18)36-25(42)33-15-27(28,29)30/h2-5,8-14H,6,15-17H2,1H3,(H2,33,36,42).
What are the key properties of 1-[3-[7-[1-[3-(cyanomethyl)-1-(1-methylpyrazol-3-yl)sulfonylazetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-[7-[1-[3-(cyanomethyl)-1-(1-methylpyrazol-3-yl)sulfonylazetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 639.62 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[1-[3-(cyanomethyl)-1-(1-methylpyrazol-3-yl)sulfonylazetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 57385637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).