ethane;N-[[(2S,6R)-4-[6-[6-(1-fluoroethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6-(trifluoromethyl)morpholin-2-yl]methyl]methanesulfonamide;molecular hydrogen

C21H29F4N7O3S — CID 153331035

IUPACethane;N-[[(2S,6R)-4-[6-[6-(1-fluoroethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6-(trifluoromethyl)morpholin-2-yl]methyl]methanesulfonamide;molecular hydrogen
SMILESCC.CC(F)c1ccc2ncc(-c3cc(N4C[C@@H](CNS(C)(=O)=O)O[C@@H](C(F)(F)F)C4)ncn3)n2n1.[H][H]
InChIInChI=1S/C19H21F4N7O3S.C2H6.H2/c1-11(20)13-3-4-17-24-7-15(30(17)28-13)14-5-18(26-10-25-14)29-8-12(6-27-34(2,31)32)33-16(9-29)19(21,22)23;1-2;/h3-5,7,10-12,16,27H,6,8-9H2,1-2H3;1-2H3;1H/t11?,12-,16-;;/m1../s1
InChIKeyZTWQRMZDUVCAMY-YEKDKTCNSA-N
MW535.57 g/mol
LogP3.17
Rot. Bonds6

About ethane;N-[[(2S,6R)-4-[6-[6-(1-fluoroethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6-(trifluoromethyl)morpholin-2-yl]methyl]methanesulfonamide;molecular hydrogen

ethane;N-[[(2S,6R)-4-[6-[6-(1-fluoroethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6-(trifluoromethyl)morpholin-2-yl]methyl]methanesulfonamide;molecular hydrogen (PubChem CID 153331035) has the molecular formula C21H29F4N7O3S and a molecular weight of 535.57 g/mol. Its IUPAC name is ethane;N-[[(2S,6R)-4-[6-[6-(1-fluoroethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6-(trifluoromethyl)morpholin-2-yl]methyl]methanesulfonamide;molecular hydrogen.

Molecular Properties

Compound Nameethane;N-[[(2S,6R)-4-[6-[6-(1-fluoroethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6-(trifluoromethyl)morpholin-2-yl]methyl]methanesulfonamide;molecular hydrogen
PubChem CID153331035
Molecular FormulaC21H29F4N7O3S
Molecular Weight535.57 g/mol
Exact Mass535.20
IUPAC Nameethane;N-[[(2S,6R)-4-[6-[6-(1-fluoroethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6-(trifluoromethyl)morpholin-2-yl]methyl]methanesulfonamide;molecular hydrogen
SMILESCC.CC(F)c1ccc2ncc(-c3cc(N4C[C@@H](CNS(C)(=O)=O)O[C@@H](C(F)(F)F)C4)ncn3)n2n1.[H][H]
InChIInChI=1S/C19H21F4N7O3S.C2H6.H2/c1-11(20)13-3-4-17-24-7-15(30(17)28-13)14-5-18(26-10-25-14)29-8-12(6-27-34(2,31)32)33-16(9-29)19(21,22)23;1-2;/h3-5,7,10-12,16,27H,6,8-9H2,1-2H3;1-2H3;1H/t11?,12-,16-;;/m1../s1
InChIKeyZTWQRMZDUVCAMY-YEKDKTCNSA-N
XLogP3.17
TPSA114.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.57
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethane;N-[[(2S,6R)-4-[6-[6-(1-fluoroethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6-(trifluoromethyl)morpholin-2-yl]methyl]methanesulfonamide;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Imidazo[1,2-b]pyridazine deriv. 2c
CID 6539039
(R)-3-ethyl-5-(3-methylpiperazin-1-yl)-N-(pyrimidin-4-yl)-1-(2-(2,2,2-trifluoroethoxy)ethyl)-1H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 11225074
(R)-3-methyl-5-(3-methylpiperazin-1-yl)-N-(pyrimidin-4-yl)-1-(2-(2,2,2-trifluoroethoxy)ethyl)-1H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 11247946
3-methyl-N-(6-methylpyridin-2-yl)-5-(piperazin-1-yl)-1-(2-(2,2,2-trifluoroethoxy)ethyl)-1H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 11270869
3-ethyl-5-(piperazin-1-yl)-N-(pyridin-2-yl)-1-(2-(2,2,2-trifluoroethoxy)ethyl)-1H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 11554196
N-[1-(2-ethoxyethyl)-3-ethyl-5-(piperazin-1-yl)-1H-pyrazolo[4,3-d]pyrimidin-7-yl]pyridin-2-amine
CID 11560313
1-(2-ethoxyethyl)-3-methyl-5-(piperazin-1-yl)-N-(pyridin-2-yl)-1H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 11682414
3-ethyl-N5-methyl-N5-(1-methylpiperidin-4-yl)-N7-(pyrimidin-4-yl)-1-(2-(2,2,2-trifluoroethoxy)ethyl)-1H-pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 11720166
5-[2-(4-Methanesulfonyl-piperazin-1-ylmethyl)-4-morpholin-4-yl-pyrazolo[1,5-a]pyrazin-6-yl]-pyrimidin-2-ylamine
CID 67294297
US9266891, III-28
CID 73891130
Imidazo[1,2-b]pyridazine deriv. 4b
CID 6539044
3-ethyl-5-(piperazin-1-yl)-N-(pyrimidin-4-yl)-1-(2-(2,2,2-trifluoroethoxy)ethyl)-1H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 46830325

Frequently Asked Questions

What is the IUPAC name of ethane;N-[[(2S,6R)-4-[6-[6-(1-fluoroethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6-(trifluoromethyl)morpholin-2-yl]methyl]methanesulfonamide;molecular hydrogen?
The IUPAC name of ethane;N-[[(2S,6R)-4-[6-[6-(1-fluoroethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6-(trifluoromethyl)morpholin-2-yl]methyl]methanesulfonamide;molecular hydrogen (CID 153331035) is ethane;N-[[(2S,6R)-4-[6-[6-(1-fluoroethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6-(trifluoromethyl)morpholin-2-yl]methyl]methanesulfonamide;molecular hydrogen.
What is the SMILES notation for ethane;N-[[(2S,6R)-4-[6-[6-(1-fluoroethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6-(trifluoromethyl)morpholin-2-yl]methyl]methanesulfonamide;molecular hydrogen?
The canonical SMILES for ethane;N-[[(2S,6R)-4-[6-[6-(1-fluoroethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6-(trifluoromethyl)morpholin-2-yl]methyl]methanesulfonamide;molecular hydrogen is CC.CC(F)c1ccc2ncc(-c3cc(N4C[C@@H](CNS(C)(=O)=O)O[C@@H](C(F)(F)F)C4)ncn3)n2n1.[H][H].
What is the InChIKey of ethane;N-[[(2S,6R)-4-[6-[6-(1-fluoroethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6-(trifluoromethyl)morpholin-2-yl]methyl]methanesulfonamide;molecular hydrogen?
The InChIKey is ZTWQRMZDUVCAMY-YEKDKTCNSA-N. The full InChI is InChI=1S/C19H21F4N7O3S.C2H6.H2/c1-11(20)13-3-4-17-24-7-15(30(17)28-13)14-5-18(26-10-25-14)29-8-12(6-27-34(2,31)32)33-16(9-29)19(21,22)23;1-2;/h3-5,7,10-12,16,27H,6,8-9H2,1-2H3;1-2H3;1H/t11?,12-,16-;;/m1../s1.
What are the key properties of ethane;N-[[(2S,6R)-4-[6-[6-(1-fluoroethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6-(trifluoromethyl)morpholin-2-yl]methyl]methanesulfonamide;molecular hydrogen?
ethane;N-[[(2S,6R)-4-[6-[6-(1-fluoroethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6-(trifluoromethyl)morpholin-2-yl]methyl]methanesulfonamide;molecular hydrogen has a molecular weight of 535.57 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[[(2S,6R)-4-[6-[6-(1-fluoroethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6-(trifluoromethyl)morpholin-2-yl]methyl]methanesulfonamide;molecular hydrogen is sourced from PubChem (CID 153331035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).