N-[5-[6-ethoxy-5-[(3S)-3-methylmorpholin-4-yl]pyridazin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

C25H26F3N5O3 — CID 90456250

IUPACN-[5-[6-ethoxy-5-[(3S)-3-methylmorpholin-4-yl]pyridazin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCCOc1nnc(-c2cc(NC(=O)c3cccc(C(F)(F)F)c3)cnc2C)cc1N1CCOC[C@@H]1C
InChIInChI=1S/C25H26F3N5O3/c1-4-36-24-22(33-8-9-35-14-15(33)2)12-21(31-32-24)20-11-19(13-29-16(20)3)30-23(34)17-6-5-7-18(10-17)25(26,27)28/h5-7,10-13,15H,4,8-9,14H2,1-3H3,(H,30,34)/t15-/m0/s1
InChIKeyAVCSALJGNCFOMF-HNNXBMFYSA-N
MW501.51 g/mol
LogP4.74
Rot. Bonds6

About N-[5-[6-ethoxy-5-[(3S)-3-methylmorpholin-4-yl]pyridazin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

N-[5-[6-ethoxy-5-[(3S)-3-methylmorpholin-4-yl]pyridazin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 90456250) has the molecular formula C25H26F3N5O3 and a molecular weight of 501.51 g/mol. Its IUPAC name is N-[5-[6-ethoxy-5-[(3S)-3-methylmorpholin-4-yl]pyridazin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[6-ethoxy-5-[(3S)-3-methylmorpholin-4-yl]pyridazin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID90456250
Molecular FormulaC25H26F3N5O3
Molecular Weight501.51 g/mol
Exact Mass501.20
IUPAC NameN-[5-[6-ethoxy-5-[(3S)-3-methylmorpholin-4-yl]pyridazin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCCOc1nnc(-c2cc(NC(=O)c3cccc(C(F)(F)F)c3)cnc2C)cc1N1CCOC[C@@H]1C
InChIInChI=1S/C25H26F3N5O3/c1-4-36-24-22(33-8-9-35-14-15(33)2)12-21(31-32-24)20-11-19(13-29-16(20)3)30-23(34)17-6-5-7-18(10-17)25(26,27)28/h5-7,10-13,15H,4,8-9,14H2,1-3H3,(H,30,34)/t15-/m0/s1
InChIKeyAVCSALJGNCFOMF-HNNXBMFYSA-N
XLogP4.74
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[6-ethoxy-5-[(3S)-3-methylmorpholin-4-yl]pyridazin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[6-ethoxy-5-[(3S)-3-methylmorpholin-4-yl]pyridazin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 90456250) is N-[5-[6-ethoxy-5-[(3S)-3-methylmorpholin-4-yl]pyridazin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[6-ethoxy-5-[(3S)-3-methylmorpholin-4-yl]pyridazin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[6-ethoxy-5-[(3S)-3-methylmorpholin-4-yl]pyridazin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is CCOc1nnc(-c2cc(NC(=O)c3cccc(C(F)(F)F)c3)cnc2C)cc1N1CCOC[C@@H]1C.
What is the InChIKey of N-[5-[6-ethoxy-5-[(3S)-3-methylmorpholin-4-yl]pyridazin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is AVCSALJGNCFOMF-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H26F3N5O3/c1-4-36-24-22(33-8-9-35-14-15(33)2)12-21(31-32-24)20-11-19(13-29-16(20)3)30-23(34)17-6-5-7-18(10-17)25(26,27)28/h5-7,10-13,15H,4,8-9,14H2,1-3H3,(H,30,34)/t15-/m0/s1.
What are the key properties of N-[5-[6-ethoxy-5-[(3S)-3-methylmorpholin-4-yl]pyridazin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[5-[6-ethoxy-5-[(3S)-3-methylmorpholin-4-yl]pyridazin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 501.51 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-ethoxy-5-[(3S)-3-methylmorpholin-4-yl]pyridazin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 90456250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).