[5-(3,5-difluorophenyl)-3-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]indazol-1-yl]methanol

C31H30F2N6O2 — CID 175413609

IUPAC[5-(3,5-difluorophenyl)-3-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]indazol-1-yl]methanol
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1cccc(-c2nn(CO)c3ccc(-c4cc(F)cc(F)c4)cc23)n1
InChIInChI=1S/C31H30F2N6O2/c1-37-10-12-38(13-11-37)24-7-8-26(29(18-24)41-2)34-30-5-3-4-27(35-30)31-25-16-20(6-9-28(25)39(19-40)36-31)21-14-22(32)17-23(33)15-21/h3-9,14-18,40H,10-13,19H2,1-2H3,(H,34,35)
InChIKeyRRJZCWVMWCAKCW-UHFFFAOYSA-N
MW556.62 g/mol
LogP5.50
Rot. Bonds7

About [5-(3,5-difluorophenyl)-3-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]indazol-1-yl]methanol

[5-(3,5-difluorophenyl)-3-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]indazol-1-yl]methanol (PubChem CID 175413609) has the molecular formula C31H30F2N6O2 and a molecular weight of 556.62 g/mol. Its IUPAC name is [5-(3,5-difluorophenyl)-3-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]indazol-1-yl]methanol.

Molecular Properties

Compound Name[5-(3,5-difluorophenyl)-3-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]indazol-1-yl]methanol
PubChem CID175413609
Molecular FormulaC31H30F2N6O2
Molecular Weight556.62 g/mol
Exact Mass556.24
IUPAC Name[5-(3,5-difluorophenyl)-3-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]indazol-1-yl]methanol
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1cccc(-c2nn(CO)c3ccc(-c4cc(F)cc(F)c4)cc23)n1
InChIInChI=1S/C31H30F2N6O2/c1-37-10-12-38(13-11-37)24-7-8-26(29(18-24)41-2)34-30-5-3-4-27(35-30)31-25-16-20(6-9-28(25)39(19-40)36-31)21-14-22(32)17-23(33)15-21/h3-9,14-18,40H,10-13,19H2,1-2H3,(H,34,35)
InChIKeyRRJZCWVMWCAKCW-UHFFFAOYSA-N
XLogP5.50
TPSA78.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.62
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-(3,5-difluorophenyl)-3-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]indazol-1-yl]methanol?
The IUPAC name of [5-(3,5-difluorophenyl)-3-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]indazol-1-yl]methanol (CID 175413609) is [5-(3,5-difluorophenyl)-3-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]indazol-1-yl]methanol.
What is the SMILES notation for [5-(3,5-difluorophenyl)-3-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]indazol-1-yl]methanol?
The canonical SMILES for [5-(3,5-difluorophenyl)-3-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]indazol-1-yl]methanol is COc1cc(N2CCN(C)CC2)ccc1Nc1cccc(-c2nn(CO)c3ccc(-c4cc(F)cc(F)c4)cc23)n1.
What is the InChIKey of [5-(3,5-difluorophenyl)-3-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]indazol-1-yl]methanol?
The InChIKey is RRJZCWVMWCAKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N6O2/c1-37-10-12-38(13-11-37)24-7-8-26(29(18-24)41-2)34-30-5-3-4-27(35-30)31-25-16-20(6-9-28(25)39(19-40)36-31)21-14-22(32)17-23(33)15-21/h3-9,14-18,40H,10-13,19H2,1-2H3,(H,34,35).
What are the key properties of [5-(3,5-difluorophenyl)-3-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]indazol-1-yl]methanol?
[5-(3,5-difluorophenyl)-3-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]indazol-1-yl]methanol has a molecular weight of 556.62 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,5-difluorophenyl)-3-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]indazol-1-yl]methanol is sourced from PubChem (CID 175413609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).