(1S)-3-[4-[[(1R)-3,3-difluorocyclopentyl]amino]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol

C17H20F7N5O — CID 176644513

About (1S)-3-[4-[[(1R)-3,3-difluorocyclopentyl]amino]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol

(1S)-3-[4-[[(1R)-3,3-difluorocyclopentyl]amino]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol (PubChem CID 176644513) has the molecular formula C17H20F7N5O and a molecular weight of 443.37 g/mol. Its IUPAC name is (1S)-3-[4-[[(1R)-3,3-difluorocyclopentyl]amino]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol.

Molecular Properties

• Compound Name: (1S)-3-[4-[[(1R)-3,3-difluorocyclopentyl]amino]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol
• PubChem CID: 176644513
• Molecular Formula: C17H20F7N5O
• Molecular Weight: 443.37 g/mol
• Exact Mass: 443.16
• IUPAC Name: (1S)-3-[4-[[(1R)-3,3-difluorocyclopentyl]amino]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol
• SMILES: C[C@@H](Nc1nc(N[C@@H]2CCC(F)(F)C2)nc(C2=C(F)[C@@H](O)C(F)CC2)n1)C(F)(F)F
• InChI: InChI=1S/C17H20F7N5O/c1-7(17(22,23)24)25-14-27-13(9-2-3-10(18)12(30)11(9)19)28-15(29-14)26-8-4-5-16(20,21)6-8/h7-8,10,12,30H,2-6H2,1H3,(H2,25,26,27,28,29)/t7-,8-,10?,12+/m1/s1
• InChIKey: GCDYFXDYDCJJSB-GQXZPPLKSA-N
• XLogP: 4.01
• TPSA: 82.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.37
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S)-3-[4-[[(1R)-3,3-difluorocyclopentyl]amino]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol?

The IUPAC name of (1S)-3-[4-[[(1R)-3,3-difluorocyclopentyl]amino]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol (CID 176644513) is (1S)-3-[4-[[(1R)-3,3-difluorocyclopentyl]amino]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol.

What is the SMILES notation for (1S)-3-[4-[[(1R)-3,3-difluorocyclopentyl]amino]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol?

The canonical SMILES for (1S)-3-[4-[[(1R)-3,3-difluorocyclopentyl]amino]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol is C[C@@H](Nc1nc(N[C@@H]2CCC(F)(F)C2)nc(C2=C(F)[C@@H](O)C(F)CC2)n1)C(F)(F)F.

What is the InChIKey of (1S)-3-[4-[[(1R)-3,3-difluorocyclopentyl]amino]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol?

The InChIKey is GCDYFXDYDCJJSB-GQXZPPLKSA-N. The full InChI is InChI=1S/C17H20F7N5O/c1-7(17(22,23)24)25-14-27-13(9-2-3-10(18)12(30)11(9)19)28-15(29-14)26-8-4-5-16(20,21)6-8/h7-8,10,12,30H,2-6H2,1H3,(H2,25,26,27,28,29)/t7-,8-,10?,12+/m1/s1.

What are the key properties of (1S)-3-[4-[[(1R)-3,3-difluorocyclopentyl]amino]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol?

(1S)-3-[4-[[(1R)-3,3-difluorocyclopentyl]amino]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol has a molecular weight of 443.37 g/mol, XLogP of 4.01, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-3-[4-[[(1R)-3,3-difluorocyclopentyl]amino]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol is sourced from PubChem (CID 176644513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).