5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N-methylbenzamide

C21H21F2N5O2 — CID 137067605

IUPAC5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N-methylbenzamide
SMILESCNC(=O)c1cc(-c2ccc(NCC[C@H](F)Cc3ncccc3F)nn2)ccc1O
InChIInChI=1S/C21H21F2N5O2/c1-24-21(30)15-11-13(4-6-19(15)29)17-5-7-20(28-27-17)26-10-8-14(22)12-18-16(23)3-2-9-25-18/h2-7,9,11,14,29H,8,10,12H2,1H3,(H,24,30)(H,26,28)/t14-/m0/s1
InChIKeyKIMUCZNMZXGCHQ-AWEZNQCLSA-N
MW413.43 g/mol
LogP3.13
Rot. Bonds8

About 5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N-methylbenzamide

5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N-methylbenzamide (PubChem CID 137067605) has the molecular formula C21H21F2N5O2 and a molecular weight of 413.43 g/mol. Its IUPAC name is 5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N-methylbenzamide.

Molecular Properties

Compound Name5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N-methylbenzamide
PubChem CID137067605
Molecular FormulaC21H21F2N5O2
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC Name5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N-methylbenzamide
SMILESCNC(=O)c1cc(-c2ccc(NCC[C@H](F)Cc3ncccc3F)nn2)ccc1O
InChIInChI=1S/C21H21F2N5O2/c1-24-21(30)15-11-13(4-6-19(15)29)17-5-7-20(28-27-17)26-10-8-14(22)12-18-16(23)3-2-9-25-18/h2-7,9,11,14,29H,8,10,12H2,1H3,(H,24,30)(H,26,28)/t14-/m0/s1
InChIKeyKIMUCZNMZXGCHQ-AWEZNQCLSA-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 5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N-methylbenzamide?
The IUPAC name of 5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N-methylbenzamide (CID 137067605) is 5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N-methylbenzamide.
What is the SMILES notation for 5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N-methylbenzamide?
The canonical SMILES for 5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N-methylbenzamide is CNC(=O)c1cc(-c2ccc(NCC[C@H](F)Cc3ncccc3F)nn2)ccc1O.
What is the InChIKey of 5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N-methylbenzamide?
The InChIKey is KIMUCZNMZXGCHQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21F2N5O2/c1-24-21(30)15-11-13(4-6-19(15)29)17-5-7-20(28-27-17)26-10-8-14(22)12-18-16(23)3-2-9-25-18/h2-7,9,11,14,29H,8,10,12H2,1H3,(H,24,30)(H,26,28)/t14-/m0/s1.
What are the key properties of 5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N-methylbenzamide?
5-[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 5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N-methylbenzamide is sourced from PubChem (CID 137067605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).