N-(3-chloro-4-pyridinyl)-2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrimidin-4-amine

C34H33ClF5N7O2 — CID 118962797

About N-(3-chloro-4-pyridinyl)-2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrimidin-4-amine

N-(3-chloro-4-pyridinyl)-2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrimidin-4-amine (PubChem CID 118962797) has the molecular formula C34H33ClF5N7O2 and a molecular weight of 702.13 g/mol. Its IUPAC name is N-(3-chloro-4-pyridinyl)-2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-(3-chloro-4-pyridinyl)-2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrimidin-4-amine
• PubChem CID: 118962797
• Molecular Formula: C34H33ClF5N7O2
• Molecular Weight: 702.13 g/mol
• Exact Mass: 701.23
• IUPAC Name: N-(3-chloro-4-pyridinyl)-2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrimidin-4-amine
• SMILES: COCCOc1cc(F)c(Cn2nc(-c3ncc(C4CCN(CCC(F)(F)F)CC4)c(Nc4ccncc4Cl)n3)c3ccccc32)c(F)c1
• InChI: InChI=1S/C34H33ClF5N7O2/c1-48-14-15-49-22-16-27(36)25(28(37)17-22)20-47-30-5-3-2-4-23(30)31(45-47)33-42-18-24(32(44-33)43-29-6-10-41-19-26(29)35)21-7-11-46(12-8-21)13-9-34(38,39)40/h2-6,10,16-19,21H,7-9,11-15,20H2,1H3,(H,41,42,43,44)
• InChIKey: MRDLVVUMWCREPB-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 90.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.13
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-pyridinyl)-2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrimidin-4-amine?

The IUPAC name of N-(3-chloro-4-pyridinyl)-2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrimidin-4-amine (CID 118962797) is N-(3-chloro-4-pyridinyl)-2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrimidin-4-amine.

What is the SMILES notation for N-(3-chloro-4-pyridinyl)-2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrimidin-4-amine?

The canonical SMILES for N-(3-chloro-4-pyridinyl)-2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrimidin-4-amine is COCCOc1cc(F)c(Cn2nc(-c3ncc(C4CCN(CCC(F)(F)F)CC4)c(Nc4ccncc4Cl)n3)c3ccccc32)c(F)c1.

What is the InChIKey of N-(3-chloro-4-pyridinyl)-2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrimidin-4-amine?

The InChIKey is MRDLVVUMWCREPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClF5N7O2/c1-48-14-15-49-22-16-27(36)25(28(37)17-22)20-47-30-5-3-2-4-23(30)31(45-47)33-42-18-24(32(44-33)43-29-6-10-41-19-26(29)35)21-7-11-46(12-8-21)13-9-34(38,39)40/h2-6,10,16-19,21H,7-9,11-15,20H2,1H3,(H,41,42,43,44).

What are the key properties of N-(3-chloro-4-pyridinyl)-2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrimidin-4-amine?

N-(3-chloro-4-pyridinyl)-2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrimidin-4-amine has a molecular weight of 702.13 g/mol, XLogP of 7.77, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-pyridinyl)-2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrimidin-4-amine is sourced from PubChem (CID 118962797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).