1-[4-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)phenoxy]-3-morpholin-4-ylpropan-2-ol;bis(2,2,2-trifluoroacetic acid)

C28H26ClF6N5O7 — CID 87999495

About 1-[4-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)phenoxy]-3-morpholin-4-ylpropan-2-ol;bis(2,2,2-trifluoroacetic acid)

1-[4-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)phenoxy]-3-morpholin-4-ylpropan-2-ol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87999495) has the molecular formula C28H26ClF6N5O7 and a molecular weight of 693.99 g/mol. Its IUPAC name is 1-[4-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)phenoxy]-3-morpholin-4-ylpropan-2-ol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-[4-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)phenoxy]-3-morpholin-4-ylpropan-2-ol;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87999495
• Molecular Formula: C28H26ClF6N5O7
• Molecular Weight: 693.99 g/mol
• Exact Mass: 693.14
• IUPAC Name: 1-[4-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)phenoxy]-3-morpholin-4-ylpropan-2-ol;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.OC(COc1ccc(-c2[nH]c3ncc(Cl)cc3c2-c2cncnc2)cc1)CN1CCOCC1
• InChI: InChI=1S/C24H24ClN5O3.2C2HF3O2/c25-18-9-21-22(17-10-26-15-27-11-17)23(29-24(21)28-12-18)16-1-3-20(4-2-16)33-14-19(31)13-30-5-7-32-8-6-30;2*3-2(4,5)1(6)7/h1-4,9-12,15,19,31H,5-8,13-14H2,(H,28,29);2*(H,6,7)
• InChIKey: CPXWNSOMIGKGKZ-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 170.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.99
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)phenoxy]-3-morpholin-4-ylpropan-2-ol;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-[4-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)phenoxy]-3-morpholin-4-ylpropan-2-ol;bis(2,2,2-trifluoroacetic acid) (CID 87999495) is 1-[4-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)phenoxy]-3-morpholin-4-ylpropan-2-ol;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-[4-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)phenoxy]-3-morpholin-4-ylpropan-2-ol;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-[4-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)phenoxy]-3-morpholin-4-ylpropan-2-ol;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.OC(COc1ccc(-c2[nH]c3ncc(Cl)cc3c2-c2cncnc2)cc1)CN1CCOCC1.

What is the InChIKey of 1-[4-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)phenoxy]-3-morpholin-4-ylpropan-2-ol;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is CPXWNSOMIGKGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O3.2C2HF3O2/c25-18-9-21-22(17-10-26-15-27-11-17)23(29-24(21)28-12-18)16-1-3-20(4-2-16)33-14-19(31)13-30-5-7-32-8-6-30;2*3-2(4,5)1(6)7/h1-4,9-12,15,19,31H,5-8,13-14H2,(H,28,29);2*(H,6,7).

What are the key properties of 1-[4-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)phenoxy]-3-morpholin-4-ylpropan-2-ol;bis(2,2,2-trifluoroacetic acid)?

1-[4-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)phenoxy]-3-morpholin-4-ylpropan-2-ol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 693.99 g/mol, XLogP of 4.68, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)phenoxy]-3-morpholin-4-ylpropan-2-ol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87999495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).