2-[4-[[3-[4-[(3-chloro-4-pyridinyl)amino]-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrimidin-2-yl]indazol-1-yl]methyl]-3,5-difluorophenoxy]ethanol

C33H31ClF5N7O2 — CID 118962532

About 2-[4-[[3-[4-[(3-chloro-4-pyridinyl)amino]-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrimidin-2-yl]indazol-1-yl]methyl]-3,5-difluorophenoxy]ethanol

2-[4-[[3-[4-[(3-chloro-4-pyridinyl)amino]-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrimidin-2-yl]indazol-1-yl]methyl]-3,5-difluorophenoxy]ethanol (PubChem CID 118962532) has the molecular formula C33H31ClF5N7O2 and a molecular weight of 688.10 g/mol. Its IUPAC name is 2-[4-[[3-[4-[(3-chloro-4-pyridinyl)amino]-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrimidin-2-yl]indazol-1-yl]methyl]-3,5-difluorophenoxy]ethanol.

Molecular Properties

• Compound Name: 2-[4-[[3-[4-[(3-chloro-4-pyridinyl)amino]-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrimidin-2-yl]indazol-1-yl]methyl]-3,5-difluorophenoxy]ethanol
• PubChem CID: 118962532
• Molecular Formula: C33H31ClF5N7O2
• Molecular Weight: 688.10 g/mol
• Exact Mass: 687.21
• IUPAC Name: 2-[4-[[3-[4-[(3-chloro-4-pyridinyl)amino]-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrimidin-2-yl]indazol-1-yl]methyl]-3,5-difluorophenoxy]ethanol
• SMILES: OCCOc1cc(F)c(Cn2nc(-c3ncc(C4CCN(CCC(F)(F)F)CC4)c(Nc4ccncc4Cl)n3)c3ccccc32)c(F)c1
• InChI: InChI=1S/C33H31ClF5N7O2/c34-25-18-40-9-5-28(25)42-31-23(20-6-10-45(11-7-20)12-8-33(37,38)39)17-41-32(43-31)30-22-3-1-2-4-29(22)46(44-30)19-24-26(35)15-21(16-27(24)36)48-14-13-47/h1-5,9,15-18,20,47H,6-8,10-14,19H2,(H,40,41,42,43)
• InChIKey: QYWCZNMMEBEJKC-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 101.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.10
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[4-[(3-chloro-4-pyridinyl)amino]-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrimidin-2-yl]indazol-1-yl]methyl]-3,5-difluorophenoxy]ethanol?

The IUPAC name of 2-[4-[[3-[4-[(3-chloro-4-pyridinyl)amino]-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrimidin-2-yl]indazol-1-yl]methyl]-3,5-difluorophenoxy]ethanol (CID 118962532) is 2-[4-[[3-[4-[(3-chloro-4-pyridinyl)amino]-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrimidin-2-yl]indazol-1-yl]methyl]-3,5-difluorophenoxy]ethanol.

What is the SMILES notation for 2-[4-[[3-[4-[(3-chloro-4-pyridinyl)amino]-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrimidin-2-yl]indazol-1-yl]methyl]-3,5-difluorophenoxy]ethanol?

The canonical SMILES for 2-[4-[[3-[4-[(3-chloro-4-pyridinyl)amino]-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrimidin-2-yl]indazol-1-yl]methyl]-3,5-difluorophenoxy]ethanol is OCCOc1cc(F)c(Cn2nc(-c3ncc(C4CCN(CCC(F)(F)F)CC4)c(Nc4ccncc4Cl)n3)c3ccccc32)c(F)c1.

What is the InChIKey of 2-[4-[[3-[4-[(3-chloro-4-pyridinyl)amino]-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrimidin-2-yl]indazol-1-yl]methyl]-3,5-difluorophenoxy]ethanol?

The InChIKey is QYWCZNMMEBEJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClF5N7O2/c34-25-18-40-9-5-28(25)42-31-23(20-6-10-45(11-7-20)12-8-33(37,38)39)17-41-32(43-31)30-22-3-1-2-4-29(22)46(44-30)19-24-26(35)15-21(16-27(24)36)48-14-13-47/h1-5,9,15-18,20,47H,6-8,10-14,19H2,(H,40,41,42,43).

What are the key properties of 2-[4-[[3-[4-[(3-chloro-4-pyridinyl)amino]-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrimidin-2-yl]indazol-1-yl]methyl]-3,5-difluorophenoxy]ethanol?

2-[4-[[3-[4-[(3-chloro-4-pyridinyl)amino]-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrimidin-2-yl]indazol-1-yl]methyl]-3,5-difluorophenoxy]ethanol has a molecular weight of 688.10 g/mol, XLogP of 7.11, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-[4-[(3-chloro-4-pyridinyl)amino]-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrimidin-2-yl]indazol-1-yl]methyl]-3,5-difluorophenoxy]ethanol is sourced from PubChem (CID 118962532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).