N-[(2S)-3-fluoro-2-hydroxypropyl]-3-oxo-2-pyridin-3-yl-6-[4-(trifluoromethoxy)phenyl]pyridazine-4-carboxamide

C20H16F4N4O4 — CID 135308525

IUPACN-[(2S)-3-fluoro-2-hydroxypropyl]-3-oxo-2-pyridin-3-yl-6-[4-(trifluoromethoxy)phenyl]pyridazine-4-carboxamide
SMILESO=C(NC[C@H](O)CF)c1cc(-c2ccc(OC(F)(F)F)cc2)nn(-c2cccnc2)c1=O
InChIInChI=1S/C20H16F4N4O4/c21-9-14(29)11-26-18(30)16-8-17(12-3-5-15(6-4-12)32-20(22,23)24)27-28(19(16)31)13-2-1-7-25-10-13/h1-8,10,14,29H,9,11H2,(H,26,30)/t14-/m1/s1
InChIKeyJEMWKSCUOCAVNL-CQSZACIVSA-N
MW452.36 g/mol
LogP2.25
Rot. Bonds7

About N-[(2S)-3-fluoro-2-hydroxypropyl]-3-oxo-2-pyridin-3-yl-6-[4-(trifluoromethoxy)phenyl]pyridazine-4-carboxamide

N-[(2S)-3-fluoro-2-hydroxypropyl]-3-oxo-2-pyridin-3-yl-6-[4-(trifluoromethoxy)phenyl]pyridazine-4-carboxamide (PubChem CID 135308525) has the molecular formula C20H16F4N4O4 and a molecular weight of 452.36 g/mol. Its IUPAC name is N-[(2S)-3-fluoro-2-hydroxypropyl]-3-oxo-2-pyridin-3-yl-6-[4-(trifluoromethoxy)phenyl]pyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-fluoro-2-hydroxypropyl]-3-oxo-2-pyridin-3-yl-6-[4-(trifluoromethoxy)phenyl]pyridazine-4-carboxamide
PubChem CID135308525
Molecular FormulaC20H16F4N4O4
Molecular Weight452.36 g/mol
Exact Mass452.11
IUPAC NameN-[(2S)-3-fluoro-2-hydroxypropyl]-3-oxo-2-pyridin-3-yl-6-[4-(trifluoromethoxy)phenyl]pyridazine-4-carboxamide
SMILESO=C(NC[C@H](O)CF)c1cc(-c2ccc(OC(F)(F)F)cc2)nn(-c2cccnc2)c1=O
InChIInChI=1S/C20H16F4N4O4/c21-9-14(29)11-26-18(30)16-8-17(12-3-5-15(6-4-12)32-20(22,23)24)27-28(19(16)31)13-2-1-7-25-10-13/h1-8,10,14,29H,9,11H2,(H,26,30)/t14-/m1/s1
InChIKeyJEMWKSCUOCAVNL-CQSZACIVSA-N
XLogP2.25
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.36
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-fluoro-2-hydroxypropyl]-3-oxo-2-pyridin-3-yl-6-[4-(trifluoromethoxy)phenyl]pyridazine-4-carboxamide?
The IUPAC name of N-[(2S)-3-fluoro-2-hydroxypropyl]-3-oxo-2-pyridin-3-yl-6-[4-(trifluoromethoxy)phenyl]pyridazine-4-carboxamide (CID 135308525) is N-[(2S)-3-fluoro-2-hydroxypropyl]-3-oxo-2-pyridin-3-yl-6-[4-(trifluoromethoxy)phenyl]pyridazine-4-carboxamide.
What is the SMILES notation for N-[(2S)-3-fluoro-2-hydroxypropyl]-3-oxo-2-pyridin-3-yl-6-[4-(trifluoromethoxy)phenyl]pyridazine-4-carboxamide?
The canonical SMILES for N-[(2S)-3-fluoro-2-hydroxypropyl]-3-oxo-2-pyridin-3-yl-6-[4-(trifluoromethoxy)phenyl]pyridazine-4-carboxamide is O=C(NC[C@H](O)CF)c1cc(-c2ccc(OC(F)(F)F)cc2)nn(-c2cccnc2)c1=O.
What is the InChIKey of N-[(2S)-3-fluoro-2-hydroxypropyl]-3-oxo-2-pyridin-3-yl-6-[4-(trifluoromethoxy)phenyl]pyridazine-4-carboxamide?
The InChIKey is JEMWKSCUOCAVNL-CQSZACIVSA-N. The full InChI is InChI=1S/C20H16F4N4O4/c21-9-14(29)11-26-18(30)16-8-17(12-3-5-15(6-4-12)32-20(22,23)24)27-28(19(16)31)13-2-1-7-25-10-13/h1-8,10,14,29H,9,11H2,(H,26,30)/t14-/m1/s1.
What are the key properties of N-[(2S)-3-fluoro-2-hydroxypropyl]-3-oxo-2-pyridin-3-yl-6-[4-(trifluoromethoxy)phenyl]pyridazine-4-carboxamide?
N-[(2S)-3-fluoro-2-hydroxypropyl]-3-oxo-2-pyridin-3-yl-6-[4-(trifluoromethoxy)phenyl]pyridazine-4-carboxamide has a molecular weight of 452.36 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-fluoro-2-hydroxypropyl]-3-oxo-2-pyridin-3-yl-6-[4-(trifluoromethoxy)phenyl]pyridazine-4-carboxamide is sourced from PubChem (CID 135308525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).