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

C32H29ClF5N7O2 — CID 118962671

About 2-[4-[[3-[4-[(3-chloro-4-pyridinyl)amino]-5-[1-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidin-2-yl]indazol-1-yl]methyl]-3,5-difluorophenoxy]ethanol (PubChem CID 118962671) has the molecular formula C32H29ClF5N7O2 and a molecular weight of 674.07 g/mol. Its IUPAC name is 2-[4-[[3-[4-[(3-chloro-4-pyridinyl)amino]-5-[1-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidin-2-yl]indazol-1-yl]methyl]-3,5-difluorophenoxy]ethanol
• PubChem CID: 118962671
• Molecular Formula: C32H29ClF5N7O2
• Molecular Weight: 674.07 g/mol
• Exact Mass: 673.20
• IUPAC Name: 2-[4-[[3-[4-[(3-chloro-4-pyridinyl)amino]-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidin-2-yl]indazol-1-yl]methyl]-3,5-difluorophenoxy]ethanol
• SMILES: OCCOc1cc(F)c(Cn2nc(-c3ncc(C4CCN(CC(F)(F)F)CC4)c(Nc4ccncc4Cl)n3)c3ccccc32)c(F)c1
• InChI: InChI=1S/C32H29ClF5N7O2/c33-24-16-39-8-5-27(24)41-30-22(19-6-9-44(10-7-19)18-32(36,37)38)15-40-31(42-30)29-21-3-1-2-4-28(21)45(43-29)17-23-25(34)13-20(14-26(23)35)47-12-11-46/h1-5,8,13-16,19,46H,6-7,9-12,17-18H2,(H,39,40,41,42)
• InChIKey: QDGGHGTXRUSHAR-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 101.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.07
LogP ≤ 5	6.72
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-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidin-2-yl]indazol-1-yl]methyl]-3,5-difluorophenoxy]ethanol (CID 118962671) is 2-[4-[[3-[4-[(3-chloro-4-pyridinyl)amino]-5-[1-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidin-2-yl]indazol-1-yl]methyl]-3,5-difluorophenoxy]ethanol is OCCOc1cc(F)c(Cn2nc(-c3ncc(C4CCN(CC(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-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidin-2-yl]indazol-1-yl]methyl]-3,5-difluorophenoxy]ethanol?

The InChIKey is QDGGHGTXRUSHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF5N7O2/c33-24-16-39-8-5-27(24)41-30-22(19-6-9-44(10-7-19)18-32(36,37)38)15-40-31(42-30)29-21-3-1-2-4-28(21)45(43-29)17-23-25(34)13-20(14-26(23)35)47-12-11-46/h1-5,8,13-16,19,46H,6-7,9-12,17-18H2,(H,39,40,41,42).

What are the key properties of 2-[4-[[3-[4-[(3-chloro-4-pyridinyl)amino]-5-[1-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidin-2-yl]indazol-1-yl]methyl]-3,5-difluorophenoxy]ethanol has a molecular weight of 674.07 g/mol, XLogP of 6.72, 10 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-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidin-2-yl]indazol-1-yl]methyl]-3,5-difluorophenoxy]ethanol is sourced from PubChem (CID 118962671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).