[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-4-yl]carbamic acid;2,2,2-trifluoroacetic acid

C24H27F7N6O4 — CID 156500573

About [4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-4-yl]carbamic acid;2,2,2-trifluoroacetic acid

[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-4-yl]carbamic acid;2,2,2-trifluoroacetic acid (PubChem CID 156500573) has the molecular formula C24H27F7N6O4 and a molecular weight of 596.50 g/mol. Its IUPAC name is [4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-4-yl]carbamic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-4-yl]carbamic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 156500573
• Molecular Formula: C24H27F7N6O4
• Molecular Weight: 596.50 g/mol
• Exact Mass: 596.20
• IUPAC Name: [4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-4-yl]carbamic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(O)NC1(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)CCNCC1
• InChI: InChI=1S/C22H26F4N6O2.C2HF3O2/c23-17-18(28-12-21(31-20(33)34)7-9-27-10-8-21)29-13-30-19(17)32(16-5-6-16)11-14-1-3-15(4-2-14)22(24,25)26;3-2(4,5)1(6)7/h1-4,13,16,27,31H,5-12H2,(H,33,34)(H,28,29,30);(H,6,7)
• InChIKey: LSVQRLBLVCDNIQ-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 139.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.50
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-4-yl]carbamic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of [4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-4-yl]carbamic acid;2,2,2-trifluoroacetic acid (CID 156500573) is [4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-4-yl]carbamic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-4-yl]carbamic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for [4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-4-yl]carbamic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)NC1(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)CCNCC1.

What is the InChIKey of [4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-4-yl]carbamic acid;2,2,2-trifluoroacetic acid?

The InChIKey is LSVQRLBLVCDNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F4N6O2.C2HF3O2/c23-17-18(28-12-21(31-20(33)34)7-9-27-10-8-21)29-13-30-19(17)32(16-5-6-16)11-14-1-3-15(4-2-14)22(24,25)26;3-2(4,5)1(6)7/h1-4,13,16,27,31H,5-12H2,(H,33,34)(H,28,29,30);(H,6,7).

What are the key properties of [4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-4-yl]carbamic acid;2,2,2-trifluoroacetic acid?

[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-4-yl]carbamic acid;2,2,2-trifluoroacetic acid has a molecular weight of 596.50 g/mol, XLogP of 4.24, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-4-yl]carbamic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 156500573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).