3-[(3S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-6-(1-methylpyrazol-4-yl)pyridazine-4-carboxamide

C23H22F4N6O4 — CID 162595812

IUPAC3-[(3S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-6-(1-methylpyrazol-4-yl)pyridazine-4-carboxamide
SMILESCn1cc(-c2cc(C(N)=O)c(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C[C@@H]3F)nn2)cn1
InChIInChI=1S/C23H22F4N6O4/c1-32-11-14(10-29-32)18-9-16(21(28)35)22(31-30-18)36-19-6-7-33(12-17(19)24)20(34)8-13-2-4-15(5-3-13)37-23(25,26)27/h2-5,9-11,17,19H,6-8,12H2,1H3,(H2,28,35)/t17-,19?/m0/s1
InChIKeyQANIFOAQESGMMP-KKFHFHRHSA-N
MW522.46 g/mol
LogP2.44
Rot. Bonds7

About 3-[(3S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-6-(1-methylpyrazol-4-yl)pyridazine-4-carboxamide

3-[(3S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-6-(1-methylpyrazol-4-yl)pyridazine-4-carboxamide (PubChem CID 162595812) has the molecular formula C23H22F4N6O4 and a molecular weight of 522.46 g/mol. Its IUPAC name is 3-[(3S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-6-(1-methylpyrazol-4-yl)pyridazine-4-carboxamide.

Molecular Properties

Compound Name3-[(3S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-6-(1-methylpyrazol-4-yl)pyridazine-4-carboxamide
PubChem CID162595812
Molecular FormulaC23H22F4N6O4
Molecular Weight522.46 g/mol
Exact Mass522.16
IUPAC Name3-[(3S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-6-(1-methylpyrazol-4-yl)pyridazine-4-carboxamide
SMILESCn1cc(-c2cc(C(N)=O)c(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C[C@@H]3F)nn2)cn1
InChIInChI=1S/C23H22F4N6O4/c1-32-11-14(10-29-32)18-9-16(21(28)35)22(31-30-18)36-19-6-7-33(12-17(19)24)20(34)8-13-2-4-15(5-3-13)37-23(25,26)27/h2-5,9-11,17,19H,6-8,12H2,1H3,(H2,28,35)/t17-,19?/m0/s1
InChIKeyQANIFOAQESGMMP-KKFHFHRHSA-N
XLogP2.44
TPSA125.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.46
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-6-(1-methylpyrazol-4-yl)pyridazine-4-carboxamide?
The IUPAC name of 3-[(3S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-6-(1-methylpyrazol-4-yl)pyridazine-4-carboxamide (CID 162595812) is 3-[(3S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-6-(1-methylpyrazol-4-yl)pyridazine-4-carboxamide.
What is the SMILES notation for 3-[(3S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-6-(1-methylpyrazol-4-yl)pyridazine-4-carboxamide?
The canonical SMILES for 3-[(3S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-6-(1-methylpyrazol-4-yl)pyridazine-4-carboxamide is Cn1cc(-c2cc(C(N)=O)c(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C[C@@H]3F)nn2)cn1.
What is the InChIKey of 3-[(3S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-6-(1-methylpyrazol-4-yl)pyridazine-4-carboxamide?
The InChIKey is QANIFOAQESGMMP-KKFHFHRHSA-N. The full InChI is InChI=1S/C23H22F4N6O4/c1-32-11-14(10-29-32)18-9-16(21(28)35)22(31-30-18)36-19-6-7-33(12-17(19)24)20(34)8-13-2-4-15(5-3-13)37-23(25,26)27/h2-5,9-11,17,19H,6-8,12H2,1H3,(H2,28,35)/t17-,19?/m0/s1.
What are the key properties of 3-[(3S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-6-(1-methylpyrazol-4-yl)pyridazine-4-carboxamide?
3-[(3S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-6-(1-methylpyrazol-4-yl)pyridazine-4-carboxamide has a molecular weight of 522.46 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-6-(1-methylpyrazol-4-yl)pyridazine-4-carboxamide is sourced from PubChem (CID 162595812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).