3-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N-methylbenzamide

C21H21F2N5O2 — CID 137255768

IUPAC3-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2ccc(NCC[C@H](F)Cc3ncccc3F)nn2)c1O
InChIInChI=1S/C21H21F2N5O2/c1-24-21(30)15-5-2-4-14(20(15)29)17-7-8-19(28-27-17)26-11-9-13(22)12-18-16(23)6-3-10-25-18/h2-8,10,13,29H,9,11-12H2,1H3,(H,24,30)(H,26,28)/t13-/m0/s1
InChIKeyZHWOPKOVBPSHLN-ZDUSSCGKSA-N
MW413.43 g/mol
LogP3.13
Rot. Bonds8

About 3-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N-methylbenzamide

3-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N-methylbenzamide (PubChem CID 137255768) has the molecular formula C21H21F2N5O2 and a molecular weight of 413.43 g/mol. Its IUPAC name is 3-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N-methylbenzamide.

Molecular Properties

Compound Name3-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N-methylbenzamide
PubChem CID137255768
Molecular FormulaC21H21F2N5O2
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC Name3-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2ccc(NCC[C@H](F)Cc3ncccc3F)nn2)c1O
InChIInChI=1S/C21H21F2N5O2/c1-24-21(30)15-5-2-4-14(20(15)29)17-7-8-19(28-27-17)26-11-9-13(22)12-18-16(23)6-3-10-25-18/h2-8,10,13,29H,9,11-12H2,1H3,(H,24,30)(H,26,28)/t13-/m0/s1
InChIKeyZHWOPKOVBPSHLN-ZDUSSCGKSA-N
XLogP3.13
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N-methylbenzamide?
The IUPAC name of 3-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N-methylbenzamide (CID 137255768) is 3-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N-methylbenzamide.
What is the SMILES notation for 3-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N-methylbenzamide?
The canonical SMILES for 3-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N-methylbenzamide is CNC(=O)c1cccc(-c2ccc(NCC[C@H](F)Cc3ncccc3F)nn2)c1O.
What is the InChIKey of 3-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N-methylbenzamide?
The InChIKey is ZHWOPKOVBPSHLN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21F2N5O2/c1-24-21(30)15-5-2-4-14(20(15)29)17-7-8-19(28-27-17)26-11-9-13(22)12-18-16(23)6-3-10-25-18/h2-8,10,13,29H,9,11-12H2,1H3,(H,24,30)(H,26,28)/t13-/m0/s1.
What are the key properties of 3-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N-methylbenzamide?
3-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N-methylbenzamide has a molecular weight of 413.43 g/mol, XLogP of 3.13, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N-methylbenzamide is sourced from PubChem (CID 137255768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).