2-[(3R)-4-[[[6-[cyclopropyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide

C23H27F5N6O2 — CID 156511704

About 2-[(3R)-4-[[[6-[cyclopropyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide

2-[(3R)-4-[[[6-[cyclopropyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (PubChem CID 156511704) has the molecular formula C23H27F5N6O2 and a molecular weight of 514.50 g/mol. Its IUPAC name is 2-[(3R)-4-[[[6-[cyclopropyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3R)-4-[[[6-[cyclopropyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
• PubChem CID: 156511704
• Molecular Formula: C23H27F5N6O2
• Molecular Weight: 514.50 g/mol
• Exact Mass: 514.21
• IUPAC Name: 2-[(3R)-4-[[[6-[cyclopropyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
• SMILES: NC(=O)CN1CCC(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3F)C3CC3)c2F)[C@@H](O)C1
• InChI: InChI=1S/C23H27F5N6O2/c24-17-7-15(23(26,27)28)2-1-14(17)9-34(16-3-4-16)22-20(25)21(31-12-32-22)30-8-13-5-6-33(10-18(13)35)11-19(29)36/h1-2,7,12-13,16,18,35H,3-6,8-11H2,(H2,29,36)(H,30,31,32)/t13?,18-/m0/s1
• InChIKey: SLTNQVXAVHMJNQ-UWBLVGDVSA-N
• XLogP: 2.52
• TPSA: 107.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.50
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-[[[6-[cyclopropyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?

The IUPAC name of 2-[(3R)-4-[[[6-[cyclopropyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (CID 156511704) is 2-[(3R)-4-[[[6-[cyclopropyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide.

What is the SMILES notation for 2-[(3R)-4-[[[6-[cyclopropyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?

The canonical SMILES for 2-[(3R)-4-[[[6-[cyclopropyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is NC(=O)CN1CCC(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3F)C3CC3)c2F)[C@@H](O)C1.

What is the InChIKey of 2-[(3R)-4-[[[6-[cyclopropyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?

The InChIKey is SLTNQVXAVHMJNQ-UWBLVGDVSA-N. The full InChI is InChI=1S/C23H27F5N6O2/c24-17-7-15(23(26,27)28)2-1-14(17)9-34(16-3-4-16)22-20(25)21(31-12-32-22)30-8-13-5-6-33(10-18(13)35)11-19(29)36/h1-2,7,12-13,16,18,35H,3-6,8-11H2,(H2,29,36)(H,30,31,32)/t13?,18-/m0/s1.

What are the key properties of 2-[(3R)-4-[[[6-[cyclopropyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?

2-[(3R)-4-[[[6-[cyclopropyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide has a molecular weight of 514.50 g/mol, XLogP of 2.52, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-4-[[[6-[cyclopropyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is sourced from PubChem (CID 156511704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).