3-fluoro-1-[4-[[2-[(1R)-1-(oxan-2-yloxy)ethyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol

C25H31F4N7O3 — CID 90183489

About 3-fluoro-1-[4-[[2-[(1R)-1-(oxan-2-yloxy)ethyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol

3-fluoro-1-[4-[[2-[(1R)-1-(oxan-2-yloxy)ethyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol (PubChem CID 90183489) has the molecular formula C25H31F4N7O3 and a molecular weight of 553.56 g/mol. Its IUPAC name is 3-fluoro-1-[4-[[2-[(1R)-1-(oxan-2-yloxy)ethyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol.

Molecular Properties

• Compound Name: 3-fluoro-1-[4-[[2-[(1R)-1-(oxan-2-yloxy)ethyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol
• PubChem CID: 90183489
• Molecular Formula: C25H31F4N7O3
• Molecular Weight: 553.56 g/mol
• Exact Mass: 553.24
• IUPAC Name: 3-fluoro-1-[4-[[2-[(1R)-1-(oxan-2-yloxy)ethyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol
• SMILES: C[C@H](n1c([C@@H](C)OC2CCCCO2)nc2cnc(Nc3ccnc(N4CCC(O)C(F)C4)n3)cc21)C(F)(F)F
• InChI: InChI=1S/C25H31F4N7O3/c1-14(39-22-5-3-4-10-38-22)23-32-17-12-31-21(11-18(17)36(23)15(2)25(27,28)29)33-20-6-8-30-24(34-20)35-9-7-19(37)16(26)13-35/h6,8,11-12,14-16,19,22,37H,3-5,7,9-10,13H2,1-2H3,(H,30,31,33,34)/t14-,15+,16?,19?,22?/m1/s1
• InChIKey: CVBCNIJCAANLPY-YLLNFVBSSA-N
• XLogP: 4.60
• TPSA: 110.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.56
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[4-[[2-[(1R)-1-(oxan-2-yloxy)ethyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol?

The IUPAC name of 3-fluoro-1-[4-[[2-[(1R)-1-(oxan-2-yloxy)ethyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol (CID 90183489) is 3-fluoro-1-[4-[[2-[(1R)-1-(oxan-2-yloxy)ethyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol.

What is the SMILES notation for 3-fluoro-1-[4-[[2-[(1R)-1-(oxan-2-yloxy)ethyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol?

The canonical SMILES for 3-fluoro-1-[4-[[2-[(1R)-1-(oxan-2-yloxy)ethyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol is C[C@H](n1c([C@@H](C)OC2CCCCO2)nc2cnc(Nc3ccnc(N4CCC(O)C(F)C4)n3)cc21)C(F)(F)F.

What is the InChIKey of 3-fluoro-1-[4-[[2-[(1R)-1-(oxan-2-yloxy)ethyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol?

The InChIKey is CVBCNIJCAANLPY-YLLNFVBSSA-N. The full InChI is InChI=1S/C25H31F4N7O3/c1-14(39-22-5-3-4-10-38-22)23-32-17-12-31-21(11-18(17)36(23)15(2)25(27,28)29)33-20-6-8-30-24(34-20)35-9-7-19(37)16(26)13-35/h6,8,11-12,14-16,19,22,37H,3-5,7,9-10,13H2,1-2H3,(H,30,31,33,34)/t14-,15+,16?,19?,22?/m1/s1.

What are the key properties of 3-fluoro-1-[4-[[2-[(1R)-1-(oxan-2-yloxy)ethyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol?

3-fluoro-1-[4-[[2-[(1R)-1-(oxan-2-yloxy)ethyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol has a molecular weight of 553.56 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-1-[4-[[2-[(1R)-1-(oxan-2-yloxy)ethyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol is sourced from PubChem (CID 90183489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).