N-[(2S)-2,3-dihydroxypropyl]-3-oxo-2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide

C20H17F3N4O4 — CID 135303731

IUPACN-[(2S)-2,3-dihydroxypropyl]-3-oxo-2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
SMILESO=C(NC[C@H](O)CO)c1cc(-c2ccc(C(F)(F)F)cc2)nn(-c2cccnc2)c1=O
InChIInChI=1S/C20H17F3N4O4/c21-20(22,23)13-5-3-12(4-6-13)17-8-16(18(30)25-10-15(29)11-28)19(31)27(26-17)14-2-1-7-24-9-14/h1-9,15,28-29H,10-11H2,(H,25,30)/t15-/m0/s1
InChIKeySDKHMBWNNWMCPV-HNNXBMFYSA-N
MW434.37 g/mol
LogP1.40
Rot. Bonds6

About N-[(2S)-2,3-dihydroxypropyl]-3-oxo-2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide

N-[(2S)-2,3-dihydroxypropyl]-3-oxo-2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide (PubChem CID 135303731) has the molecular formula C20H17F3N4O4 and a molecular weight of 434.37 g/mol. Its IUPAC name is N-[(2S)-2,3-dihydroxypropyl]-3-oxo-2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2,3-dihydroxypropyl]-3-oxo-2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
PubChem CID135303731
Molecular FormulaC20H17F3N4O4
Molecular Weight434.37 g/mol
Exact Mass434.12
IUPAC NameN-[(2S)-2,3-dihydroxypropyl]-3-oxo-2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
SMILESO=C(NC[C@H](O)CO)c1cc(-c2ccc(C(F)(F)F)cc2)nn(-c2cccnc2)c1=O
InChIInChI=1S/C20H17F3N4O4/c21-20(22,23)13-5-3-12(4-6-13)17-8-16(18(30)25-10-15(29)11-28)19(31)27(26-17)14-2-1-7-24-9-14/h1-9,15,28-29H,10-11H2,(H,25,30)/t15-/m0/s1
InChIKeySDKHMBWNNWMCPV-HNNXBMFYSA-N
XLogP1.40
TPSA117.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2,3-dihydroxypropyl]-3-oxo-2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide?
The IUPAC name of N-[(2S)-2,3-dihydroxypropyl]-3-oxo-2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide (CID 135303731) is N-[(2S)-2,3-dihydroxypropyl]-3-oxo-2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide.
What is the SMILES notation for N-[(2S)-2,3-dihydroxypropyl]-3-oxo-2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide?
The canonical SMILES for N-[(2S)-2,3-dihydroxypropyl]-3-oxo-2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide is O=C(NC[C@H](O)CO)c1cc(-c2ccc(C(F)(F)F)cc2)nn(-c2cccnc2)c1=O.
What is the InChIKey of N-[(2S)-2,3-dihydroxypropyl]-3-oxo-2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide?
The InChIKey is SDKHMBWNNWMCPV-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H17F3N4O4/c21-20(22,23)13-5-3-12(4-6-13)17-8-16(18(30)25-10-15(29)11-28)19(31)27(26-17)14-2-1-7-24-9-14/h1-9,15,28-29H,10-11H2,(H,25,30)/t15-/m0/s1.
What are the key properties of N-[(2S)-2,3-dihydroxypropyl]-3-oxo-2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide?
N-[(2S)-2,3-dihydroxypropyl]-3-oxo-2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide has a molecular weight of 434.37 g/mol, XLogP of 1.40, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2,3-dihydroxypropyl]-3-oxo-2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide is sourced from PubChem (CID 135303731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).