1,1,1-trifluoro-4-methyl-2-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-4-(4-pyrimidin-5-ylphenyl)pentan-2-ol

C28H30F3N5O2 — CID 11432469

About 1,1,1-trifluoro-4-methyl-2-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-4-(4-pyrimidin-5-ylphenyl)pentan-2-ol

1,1,1-trifluoro-4-methyl-2-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-4-(4-pyrimidin-5-ylphenyl)pentan-2-ol (PubChem CID 11432469) has the molecular formula C28H30F3N5O2 and a molecular weight of 525.58 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-methyl-2-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-4-(4-pyrimidin-5-ylphenyl)pentan-2-ol.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-4-methyl-2-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-4-(4-pyrimidin-5-ylphenyl)pentan-2-ol
• PubChem CID: 11432469
• Molecular Formula: C28H30F3N5O2
• Molecular Weight: 525.58 g/mol
• Exact Mass: 525.24
• IUPAC Name: 1,1,1-trifluoro-4-methyl-2-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-4-(4-pyrimidin-5-ylphenyl)pentan-2-ol
• SMILES: CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1ccc(-c2cncnc2)cc1
• InChI: InChI=1S/C28H30F3N5O2/c1-26(2,22-5-3-19(4-6-22)21-14-32-18-33-15-21)17-27(37,28(29,30)31)13-23-11-20-12-25(34-16-24(20)35-23)36-7-9-38-10-8-36/h3-6,11-12,14-16,18,35,37H,7-10,13,17H2,1-2H3
• InChIKey: VIYRJVOFZJJAQA-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 87.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.58
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-methyl-2-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-4-(4-pyrimidin-5-ylphenyl)pentan-2-ol?

The IUPAC name of 1,1,1-trifluoro-4-methyl-2-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-4-(4-pyrimidin-5-ylphenyl)pentan-2-ol (CID 11432469) is 1,1,1-trifluoro-4-methyl-2-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-4-(4-pyrimidin-5-ylphenyl)pentan-2-ol.

What is the SMILES notation for 1,1,1-trifluoro-4-methyl-2-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-4-(4-pyrimidin-5-ylphenyl)pentan-2-ol?

The canonical SMILES for 1,1,1-trifluoro-4-methyl-2-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-4-(4-pyrimidin-5-ylphenyl)pentan-2-ol is CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1ccc(-c2cncnc2)cc1.

What is the InChIKey of 1,1,1-trifluoro-4-methyl-2-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-4-(4-pyrimidin-5-ylphenyl)pentan-2-ol?

The InChIKey is VIYRJVOFZJJAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O2/c1-26(2,22-5-3-19(4-6-22)21-14-32-18-33-15-21)17-27(37,28(29,30)31)13-23-11-20-12-25(34-16-24(20)35-23)36-7-9-38-10-8-36/h3-6,11-12,14-16,18,35,37H,7-10,13,17H2,1-2H3.

What are the key properties of 1,1,1-trifluoro-4-methyl-2-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-4-(4-pyrimidin-5-ylphenyl)pentan-2-ol?

1,1,1-trifluoro-4-methyl-2-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-4-(4-pyrimidin-5-ylphenyl)pentan-2-ol has a molecular weight of 525.58 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-4-methyl-2-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-4-(4-pyrimidin-5-ylphenyl)pentan-2-ol is sourced from PubChem (CID 11432469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).