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

C20H19F2N5O2 — CID 137067604

IUPAC3-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxybenzamide
SMILESNC(=O)c1cccc(-c2ccc(NCC[C@H](F)Cc3ncccc3F)nn2)c1O
InChIInChI=1S/C20H19F2N5O2/c21-12(11-17-15(22)5-2-9-24-17)8-10-25-18-7-6-16(26-27-18)13-3-1-4-14(19(13)28)20(23)29/h1-7,9,12,28H,8,10-11H2,(H2,23,29)(H,25,27)/t12-/m0/s1
InChIKeyIPIVHRLLQWSEQR-LBPRGKRZSA-N
MW399.40 g/mol
LogP2.87
Rot. Bonds8

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

3-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxybenzamide (PubChem CID 137067604) has the molecular formula C20H19F2N5O2 and a molecular weight of 399.40 g/mol. Its IUPAC name is 3-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxybenzamide.

Molecular Properties

Compound Name3-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxybenzamide
PubChem CID137067604
Molecular FormulaC20H19F2N5O2
Molecular Weight399.40 g/mol
Exact Mass399.15
IUPAC Name3-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxybenzamide
SMILESNC(=O)c1cccc(-c2ccc(NCC[C@H](F)Cc3ncccc3F)nn2)c1O
InChIInChI=1S/C20H19F2N5O2/c21-12(11-17-15(22)5-2-9-24-17)8-10-25-18-7-6-16(26-27-18)13-3-1-4-14(19(13)28)20(23)29/h1-7,9,12,28H,8,10-11H2,(H2,23,29)(H,25,27)/t12-/m0/s1
InChIKeyIPIVHRLLQWSEQR-LBPRGKRZSA-N
XLogP2.87
TPSA114.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.87
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-hydroxybenzamide?
The IUPAC name of 3-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxybenzamide (CID 137067604) is 3-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxybenzamide.
What is the SMILES notation for 3-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxybenzamide?
The canonical SMILES for 3-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxybenzamide is NC(=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-hydroxybenzamide?
The InChIKey is IPIVHRLLQWSEQR-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H19F2N5O2/c21-12(11-17-15(22)5-2-9-24-17)8-10-25-18-7-6-16(26-27-18)13-3-1-4-14(19(13)28)20(23)29/h1-7,9,12,28H,8,10-11H2,(H2,23,29)(H,25,27)/t12-/m0/s1.
What are the key properties of 3-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxybenzamide?
3-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxybenzamide has a molecular weight of 399.40 g/mol, XLogP of 2.87, 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-hydroxybenzamide is sourced from PubChem (CID 137067604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).