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

C21H20F3N5O2 — CID 137067609

IUPAC4-fluoro-5-[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)c(F)cc1O
InChIInChI=1S/C21H20F3N5O2/c1-25-21(31)14-10-13(16(24)11-19(14)30)17-4-5-20(29-28-17)27-8-6-12(22)9-18-15(23)3-2-7-26-18/h2-5,7,10-12,30H,6,8-9H2,1H3,(H,25,31)(H,27,29)/t12-/m0/s1
InChIKeyXVZZDQXYYJTVMU-LBPRGKRZSA-N
MW431.42 g/mol
LogP3.26
Rot. Bonds8

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

4-fluoro-5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N-methylbenzamide (PubChem CID 137067609) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is 4-fluoro-5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N-methylbenzamide.

Molecular Properties

Compound Name4-fluoro-5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N-methylbenzamide
PubChem CID137067609
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC Name4-fluoro-5-[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)c(F)cc1O
InChIInChI=1S/C21H20F3N5O2/c1-25-21(31)14-10-13(16(24)11-19(14)30)17-4-5-20(29-28-17)27-8-6-12(22)9-18-15(23)3-2-7-26-18/h2-5,7,10-12,30H,6,8-9H2,1H3,(H,25,31)(H,27,29)/t12-/m0/s1
InChIKeyXVZZDQXYYJTVMU-LBPRGKRZSA-N
XLogP3.26
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N-methylbenzamide?
The IUPAC name of 4-fluoro-5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N-methylbenzamide (CID 137067609) is 4-fluoro-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 4-fluoro-5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N-methylbenzamide?
The canonical SMILES for 4-fluoro-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)c(F)cc1O.
What is the InChIKey of 4-fluoro-5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N-methylbenzamide?
The InChIKey is XVZZDQXYYJTVMU-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c1-25-21(31)14-10-13(16(24)11-19(14)30)17-4-5-20(29-28-17)27-8-6-12(22)9-18-15(23)3-2-7-26-18/h2-5,7,10-12,30H,6,8-9H2,1H3,(H,25,31)(H,27,29)/t12-/m0/s1.
What are the key properties of 4-fluoro-5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N-methylbenzamide?
4-fluoro-5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N-methylbenzamide has a molecular weight of 431.42 g/mol, XLogP of 3.26, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N-methylbenzamide is sourced from PubChem (CID 137067609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).