2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]-N-[4-(pyridin-2-ylamino)cyclohexyl]acetamide

C23H29F3N6O3 — CID 146218227

About 2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]-N-[4-(pyridin-2-ylamino)cyclohexyl]acetamide

2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]-N-[4-(pyridin-2-ylamino)cyclohexyl]acetamide (PubChem CID 146218227) has the molecular formula C23H29F3N6O3 and a molecular weight of 494.52 g/mol. Its IUPAC name is 2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]-N-[4-(pyridin-2-ylamino)cyclohexyl]acetamide.

Molecular Properties

• Compound Name: 2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]-N-[4-(pyridin-2-ylamino)cyclohexyl]acetamide
• PubChem CID: 146218227
• Molecular Formula: C23H29F3N6O3
• Molecular Weight: 494.52 g/mol
• Exact Mass: 494.23
• IUPAC Name: 2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]-N-[4-(pyridin-2-ylamino)cyclohexyl]acetamide
• SMILES: O=C(COC[C@@H]1CCCN1c1cn[nH]c(=O)c1C(F)(F)F)NC1CCC(Nc2ccccn2)CC1
• InChI: InChI=1S/C23H29F3N6O3/c24-23(25,26)21-18(12-28-31-22(21)34)32-11-3-4-17(32)13-35-14-20(33)30-16-8-6-15(7-9-16)29-19-5-1-2-10-27-19/h1-2,5,10,12,15-17H,3-4,6-9,11,13-14H2,(H,27,29)(H,30,33)(H,31,34)/t15?,16?,17-/m0/s1
• InChIKey: YQLNIPGDCXOBQR-JCYILVPMSA-N
• XLogP: 2.71
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.52
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]-N-[4-(pyridin-2-ylamino)cyclohexyl]acetamide?

The IUPAC name of 2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]-N-[4-(pyridin-2-ylamino)cyclohexyl]acetamide (CID 146218227) is 2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]-N-[4-(pyridin-2-ylamino)cyclohexyl]acetamide.

What is the SMILES notation for 2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]-N-[4-(pyridin-2-ylamino)cyclohexyl]acetamide?

The canonical SMILES for 2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]-N-[4-(pyridin-2-ylamino)cyclohexyl]acetamide is O=C(COC[C@@H]1CCCN1c1cn[nH]c(=O)c1C(F)(F)F)NC1CCC(Nc2ccccn2)CC1.

What is the InChIKey of 2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]-N-[4-(pyridin-2-ylamino)cyclohexyl]acetamide?

The InChIKey is YQLNIPGDCXOBQR-JCYILVPMSA-N. The full InChI is InChI=1S/C23H29F3N6O3/c24-23(25,26)21-18(12-28-31-22(21)34)32-11-3-4-17(32)13-35-14-20(33)30-16-8-6-15(7-9-16)29-19-5-1-2-10-27-19/h1-2,5,10,12,15-17H,3-4,6-9,11,13-14H2,(H,27,29)(H,30,33)(H,31,34)/t15?,16?,17-/m0/s1.

What are the key properties of 2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]-N-[4-(pyridin-2-ylamino)cyclohexyl]acetamide?

2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]-N-[4-(pyridin-2-ylamino)cyclohexyl]acetamide has a molecular weight of 494.52 g/mol, XLogP of 2.71, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]-N-[4-(pyridin-2-ylamino)cyclohexyl]acetamide is sourced from PubChem (CID 146218227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).