N-[5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-1H-indazol-3-yl]methanesulfonamide

C21H21F2N7O2S — CID 126725381

IUPACN-[5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-1H-indazol-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1n[nH]c2ccc(-c3ccc(NCC[C@H](F)Cc4ncccc4F)nn3)cc12
InChIInChI=1S/C21H21F2N7O2S/c1-33(31,32)30-21-15-11-13(4-5-18(15)27-29-21)17-6-7-20(28-26-17)25-10-8-14(22)12-19-16(23)3-2-9-24-19/h2-7,9,11,14H,8,10,12H2,1H3,(H,25,28)(H2,27,29,30)/t14-/m0/s1
InChIKeyOQMYKYYBNXKCAV-AWEZNQCLSA-N
MW473.51 g/mol
LogP3.31
Rot. Bonds9

About N-[5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-1H-indazol-3-yl]methanesulfonamide

N-[5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-1H-indazol-3-yl]methanesulfonamide (PubChem CID 126725381) has the molecular formula C21H21F2N7O2S and a molecular weight of 473.51 g/mol. Its IUPAC name is N-[5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-1H-indazol-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-1H-indazol-3-yl]methanesulfonamide
PubChem CID126725381
Molecular FormulaC21H21F2N7O2S
Molecular Weight473.51 g/mol
Exact Mass473.14
IUPAC NameN-[5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-1H-indazol-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1n[nH]c2ccc(-c3ccc(NCC[C@H](F)Cc4ncccc4F)nn3)cc12
InChIInChI=1S/C21H21F2N7O2S/c1-33(31,32)30-21-15-11-13(4-5-18(15)27-29-21)17-6-7-20(28-26-17)25-10-8-14(22)12-19-16(23)3-2-9-24-19/h2-7,9,11,14H,8,10,12H2,1H3,(H,25,28)(H2,27,29,30)/t14-/m0/s1
InChIKeyOQMYKYYBNXKCAV-AWEZNQCLSA-N
XLogP3.31
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-1H-indole-2-carboxamide
CID 126725418
methyl 3-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]benzoate
CID 126725379
N'-[5-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1H-indazol-3-yl]ethane-1,2-diamine;5-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-N-propyl-1H-indazol-3-amine
CID 159121074
N-ethyl-5-[6-[[(2R)-2-[(2S)-2-fluorocyclobutyl]-2-(3-fluoro-2-pyridinyl)ethyl]amino]pyridazin-3-yl]-1H-indazol-3-amine
CID 131981907
N-(1H-pyrazolo[5,4-b]pyridin-3-yl)methanesulfonamide
CID 110868117
tert-butyl N-[2-[[5-[6-[2-(4-fluorophenyl)propylamino]pyridazin-3-yl]-1H-indazol-3-yl]amino]ethyl]carbamate
CID 139323915
N'-[6-(3,4-difluorophenyl)pyridazin-3-yl]ethane-1,2-diamine
CID 116970403
6-(3,4-difluorophenyl)-N-ethylpyridazin-3-amine
CID 62201604
2-(2-bromo-3,3-dimethylbutyl)-3-fluoropyridine
CID 63204105
5-[6-(ethylamino)pyridazin-3-yl]-1,3-dihydrobenzimidazol-2-one
CID 116973198
6-(4-amino-3-ethenylphenyl)-N-[2-(3-fluoro-2-pyridinyl)-2-methylpropyl]pyridazin-3-amine
CID 139323717
[2-[1-[[6-(3-amino-1H-indazol-5-yl)pyridazin-3-yl]amino]propan-2-yl]phenyl]methanol
CID 139323954

Frequently Asked Questions

What is the IUPAC name of N-[5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-1H-indazol-3-yl]methanesulfonamide?
The IUPAC name of N-[5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-1H-indazol-3-yl]methanesulfonamide (CID 126725381) is N-[5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-1H-indazol-3-yl]methanesulfonamide.
What is the SMILES notation for N-[5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-1H-indazol-3-yl]methanesulfonamide?
The canonical SMILES for N-[5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-1H-indazol-3-yl]methanesulfonamide is CS(=O)(=O)Nc1n[nH]c2ccc(-c3ccc(NCC[C@H](F)Cc4ncccc4F)nn3)cc12.
What is the InChIKey of N-[5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-1H-indazol-3-yl]methanesulfonamide?
The InChIKey is OQMYKYYBNXKCAV-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21F2N7O2S/c1-33(31,32)30-21-15-11-13(4-5-18(15)27-29-21)17-6-7-20(28-26-17)25-10-8-14(22)12-19-16(23)3-2-9-24-19/h2-7,9,11,14H,8,10,12H2,1H3,(H,25,28)(H2,27,29,30)/t14-/m0/s1.
What are the key properties of N-[5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-1H-indazol-3-yl]methanesulfonamide?
N-[5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-1H-indazol-3-yl]methanesulfonamide has a molecular weight of 473.51 g/mol, XLogP of 3.31, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-1H-indazol-3-yl]methanesulfonamide is sourced from PubChem (CID 126725381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).