(1S,2S,3S)-2-(6-cyclopropylpyridazin-4-yl)-1-fluoro-3-(3-fluoro-2-methylphenyl)-N-hydroxycyclopropane-1-carboxamide

C18H17F2N3O2 — CID 72950355

IUPAC(1S,2S,3S)-2-(6-cyclopropylpyridazin-4-yl)-1-fluoro-3-(3-fluoro-2-methylphenyl)-N-hydroxycyclopropane-1-carboxamide
SMILESCc1c(F)cccc1[C@@H]1[C@@H](c2cnnc(C3CC3)c2)[C@]1(F)C(=O)NO
InChIInChI=1S/C18H17F2N3O2/c1-9-12(3-2-4-13(9)19)16-15(18(16,20)17(24)23-25)11-7-14(10-5-6-10)22-21-8-11/h2-4,7-8,10,15-16,25H,5-6H2,1H3,(H,23,24)/t15-,16-,18-/m1/s1
InChIKeyAAPATBNHDMZQID-JFIYKMOQSA-N
MW345.35 g/mol
LogP2.90
Rot. Bonds4

About (1S,2S,3S)-2-(6-cyclopropylpyridazin-4-yl)-1-fluoro-3-(3-fluoro-2-methylphenyl)-N-hydroxycyclopropane-1-carboxamide

(1S,2S,3S)-2-(6-cyclopropylpyridazin-4-yl)-1-fluoro-3-(3-fluoro-2-methylphenyl)-N-hydroxycyclopropane-1-carboxamide (PubChem CID 72950355) has the molecular formula C18H17F2N3O2 and a molecular weight of 345.35 g/mol. Its IUPAC name is (1S,2S,3S)-2-(6-cyclopropylpyridazin-4-yl)-1-fluoro-3-(3-fluoro-2-methylphenyl)-N-hydroxycyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S,2S,3S)-2-(6-cyclopropylpyridazin-4-yl)-1-fluoro-3-(3-fluoro-2-methylphenyl)-N-hydroxycyclopropane-1-carboxamide
PubChem CID72950355
Molecular FormulaC18H17F2N3O2
Molecular Weight345.35 g/mol
Exact Mass345.13
IUPAC Name(1S,2S,3S)-2-(6-cyclopropylpyridazin-4-yl)-1-fluoro-3-(3-fluoro-2-methylphenyl)-N-hydroxycyclopropane-1-carboxamide
SMILESCc1c(F)cccc1[C@@H]1[C@@H](c2cnnc(C3CC3)c2)[C@]1(F)C(=O)NO
InChIInChI=1S/C18H17F2N3O2/c1-9-12(3-2-4-13(9)19)16-15(18(16,20)17(24)23-25)11-7-14(10-5-6-10)22-21-8-11/h2-4,7-8,10,15-16,25H,5-6H2,1H3,(H,23,24)/t15-,16-,18-/m1/s1
InChIKeyAAPATBNHDMZQID-JFIYKMOQSA-N
XLogP2.90
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S)-2-(6-cyclopropylpyridazin-4-yl)-1-fluoro-3-(3-fluoro-2-methylphenyl)-N-hydroxycyclopropane-1-carboxamide?
The IUPAC name of (1S,2S,3S)-2-(6-cyclopropylpyridazin-4-yl)-1-fluoro-3-(3-fluoro-2-methylphenyl)-N-hydroxycyclopropane-1-carboxamide (CID 72950355) is (1S,2S,3S)-2-(6-cyclopropylpyridazin-4-yl)-1-fluoro-3-(3-fluoro-2-methylphenyl)-N-hydroxycyclopropane-1-carboxamide.
What is the SMILES notation for (1S,2S,3S)-2-(6-cyclopropylpyridazin-4-yl)-1-fluoro-3-(3-fluoro-2-methylphenyl)-N-hydroxycyclopropane-1-carboxamide?
The canonical SMILES for (1S,2S,3S)-2-(6-cyclopropylpyridazin-4-yl)-1-fluoro-3-(3-fluoro-2-methylphenyl)-N-hydroxycyclopropane-1-carboxamide is Cc1c(F)cccc1[C@@H]1[C@@H](c2cnnc(C3CC3)c2)[C@]1(F)C(=O)NO.
What is the InChIKey of (1S,2S,3S)-2-(6-cyclopropylpyridazin-4-yl)-1-fluoro-3-(3-fluoro-2-methylphenyl)-N-hydroxycyclopropane-1-carboxamide?
The InChIKey is AAPATBNHDMZQID-JFIYKMOQSA-N. The full InChI is InChI=1S/C18H17F2N3O2/c1-9-12(3-2-4-13(9)19)16-15(18(16,20)17(24)23-25)11-7-14(10-5-6-10)22-21-8-11/h2-4,7-8,10,15-16,25H,5-6H2,1H3,(H,23,24)/t15-,16-,18-/m1/s1.
What are the key properties of (1S,2S,3S)-2-(6-cyclopropylpyridazin-4-yl)-1-fluoro-3-(3-fluoro-2-methylphenyl)-N-hydroxycyclopropane-1-carboxamide?
(1S,2S,3S)-2-(6-cyclopropylpyridazin-4-yl)-1-fluoro-3-(3-fluoro-2-methylphenyl)-N-hydroxycyclopropane-1-carboxamide has a molecular weight of 345.35 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S)-2-(6-cyclopropylpyridazin-4-yl)-1-fluoro-3-(3-fluoro-2-methylphenyl)-N-hydroxycyclopropane-1-carboxamide is sourced from PubChem (CID 72950355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).