N-[(2S)-1-hydroxypropan-2-yl]-3-oxo-2-pyridin-3-yl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide

C19H16F3N5O3 — CID 142411038

IUPACN-[(2S)-1-hydroxypropan-2-yl]-3-oxo-2-pyridin-3-yl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide
SMILESC[C@@H](CO)NC(=O)c1cc(-c2ccc(C(F)(F)F)nc2)nn(-c2cccnc2)c1=O
InChIInChI=1S/C19H16F3N5O3/c1-11(10-28)25-17(29)14-7-15(12-4-5-16(24-8-12)19(20,21)22)26-27(18(14)30)13-3-2-6-23-9-13/h2-9,11,28H,10H2,1H3,(H,25,29)/t11-/m0/s1
InChIKeyAIQBEZPNMUJGSN-NSHDSACASA-N
MW419.36 g/mol
LogP1.82
Rot. Bonds5

About N-[(2S)-1-hydroxypropan-2-yl]-3-oxo-2-pyridin-3-yl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide

N-[(2S)-1-hydroxypropan-2-yl]-3-oxo-2-pyridin-3-yl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide (PubChem CID 142411038) has the molecular formula C19H16F3N5O3 and a molecular weight of 419.36 g/mol. Its IUPAC name is N-[(2S)-1-hydroxypropan-2-yl]-3-oxo-2-pyridin-3-yl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxypropan-2-yl]-3-oxo-2-pyridin-3-yl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide
PubChem CID142411038
Molecular FormulaC19H16F3N5O3
Molecular Weight419.36 g/mol
Exact Mass419.12
IUPAC NameN-[(2S)-1-hydroxypropan-2-yl]-3-oxo-2-pyridin-3-yl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide
SMILESC[C@@H](CO)NC(=O)c1cc(-c2ccc(C(F)(F)F)nc2)nn(-c2cccnc2)c1=O
InChIInChI=1S/C19H16F3N5O3/c1-11(10-28)25-17(29)14-7-15(12-4-5-16(24-8-12)19(20,21)22)26-27(18(14)30)13-3-2-6-23-9-13/h2-9,11,28H,10H2,1H3,(H,25,29)/t11-/m0/s1
InChIKeyAIQBEZPNMUJGSN-NSHDSACASA-N
XLogP1.82
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxypropan-2-yl]-3-oxo-2-pyridin-3-yl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide?
The IUPAC name of N-[(2S)-1-hydroxypropan-2-yl]-3-oxo-2-pyridin-3-yl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide (CID 142411038) is N-[(2S)-1-hydroxypropan-2-yl]-3-oxo-2-pyridin-3-yl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-hydroxypropan-2-yl]-3-oxo-2-pyridin-3-yl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-hydroxypropan-2-yl]-3-oxo-2-pyridin-3-yl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide is C[C@@H](CO)NC(=O)c1cc(-c2ccc(C(F)(F)F)nc2)nn(-c2cccnc2)c1=O.
What is the InChIKey of N-[(2S)-1-hydroxypropan-2-yl]-3-oxo-2-pyridin-3-yl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide?
The InChIKey is AIQBEZPNMUJGSN-NSHDSACASA-N. The full InChI is InChI=1S/C19H16F3N5O3/c1-11(10-28)25-17(29)14-7-15(12-4-5-16(24-8-12)19(20,21)22)26-27(18(14)30)13-3-2-6-23-9-13/h2-9,11,28H,10H2,1H3,(H,25,29)/t11-/m0/s1.
What are the key properties of N-[(2S)-1-hydroxypropan-2-yl]-3-oxo-2-pyridin-3-yl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide?
N-[(2S)-1-hydroxypropan-2-yl]-3-oxo-2-pyridin-3-yl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide has a molecular weight of 419.36 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxypropan-2-yl]-3-oxo-2-pyridin-3-yl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide is sourced from PubChem (CID 142411038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).