ethane;N-methyl-2-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]benzamide

C34H38F3N7O2 — CID 143484411

IUPACethane;N-methyl-2-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]benzamide
SMILESCC.CC.CC.CNC(=O)c1ccccc1-c1cccc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)nn2)c1
InChIInChI=1S/C28H20F3N7O2.3C2H6/c1-32-27(40)21-10-3-2-9-20(21)17-6-4-7-18(14-17)26(39)34-24-11-12-25(36-35-24)38-23(28(29,30)31)15-22(37-38)19-8-5-13-33-16-19;3*1-2/h2-16H,1H3,(H,32,40)(H,34,35,39);3*1-2H3
InChIKeyNNSPRUHVEWPTLM-UHFFFAOYSA-N
MW633.72 g/mol
LogP8.10
Rot. Bonds6

About ethane;N-methyl-2-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]benzamide

ethane;N-methyl-2-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]benzamide (PubChem CID 143484411) has the molecular formula C34H38F3N7O2 and a molecular weight of 633.72 g/mol. Its IUPAC name is ethane;N-methyl-2-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Nameethane;N-methyl-2-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]benzamide
PubChem CID143484411
Molecular FormulaC34H38F3N7O2
Molecular Weight633.72 g/mol
Exact Mass633.30
IUPAC Nameethane;N-methyl-2-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]benzamide
SMILESCC.CC.CC.CNC(=O)c1ccccc1-c1cccc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)nn2)c1
InChIInChI=1S/C28H20F3N7O2.3C2H6/c1-32-27(40)21-10-3-2-9-20(21)17-6-4-7-18(14-17)26(39)34-24-11-12-25(36-35-24)38-23(28(29,30)31)15-22(37-38)19-8-5-13-33-16-19;3*1-2/h2-16H,1H3,(H,32,40)(H,34,35,39);3*1-2H3
InChIKeyNNSPRUHVEWPTLM-UHFFFAOYSA-N
XLogP8.10
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.72
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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US9862707, Example 5
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5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-3-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione
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CID 10644061
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CID 11405070
2-(Methyl-4-pyridine)-4-(5-methyl-1H-pyrazol-3-ylamino)-2Hphthalazin-1-one
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CID 11716968
5-(4-Fluorophenyl)-3-phenylacetylamino-4-(4-pyridyl)pyrazole
CID 15513074

Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-2-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]benzamide?
The IUPAC name of ethane;N-methyl-2-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]benzamide (CID 143484411) is ethane;N-methyl-2-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]benzamide.
What is the SMILES notation for ethane;N-methyl-2-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]benzamide?
The canonical SMILES for ethane;N-methyl-2-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]benzamide is CC.CC.CC.CNC(=O)c1ccccc1-c1cccc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)nn2)c1.
What is the InChIKey of ethane;N-methyl-2-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]benzamide?
The InChIKey is NNSPRUHVEWPTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F3N7O2.3C2H6/c1-32-27(40)21-10-3-2-9-20(21)17-6-4-7-18(14-17)26(39)34-24-11-12-25(36-35-24)38-23(28(29,30)31)15-22(37-38)19-8-5-13-33-16-19;3*1-2/h2-16H,1H3,(H,32,40)(H,34,35,39);3*1-2H3.
What are the key properties of ethane;N-methyl-2-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]benzamide?
ethane;N-methyl-2-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]benzamide has a molecular weight of 633.72 g/mol, XLogP of 8.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methyl-2-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 143484411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).