methyl 4-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate

C26H27F2N3O2 — CID 166558746

IUPACmethyl 4-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2c(C(C)C)n(-c3ccc(F)c(F)c3)c3cc4cn[nH]c4cc23)CC1
InChIInChI=1S/C26H27F2N3O2/c1-14(2)25-24(15-4-6-16(7-5-15)26(32)33-3)19-12-22-17(13-29-30-22)10-23(19)31(25)18-8-9-20(27)21(28)11-18/h8-16H,4-7H2,1-3H3,(H,29,30)
InChIKeyUAMIUTMAARTDMA-UHFFFAOYSA-N
MW451.52 g/mol
LogP6.36
Rot. Bonds4

About methyl 4-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate

methyl 4-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate (PubChem CID 166558746) has the molecular formula C26H27F2N3O2 and a molecular weight of 451.52 g/mol. Its IUPAC name is methyl 4-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate
PubChem CID166558746
Molecular FormulaC26H27F2N3O2
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Namemethyl 4-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2c(C(C)C)n(-c3ccc(F)c(F)c3)c3cc4cn[nH]c4cc23)CC1
InChIInChI=1S/C26H27F2N3O2/c1-14(2)25-24(15-4-6-16(7-5-15)26(32)33-3)19-12-22-17(13-29-30-22)10-23(19)31(25)18-8-9-20(27)21(28)11-18/h8-16H,4-7H2,1-3H3,(H,29,30)
InChIKeyUAMIUTMAARTDMA-UHFFFAOYSA-N
XLogP6.36
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate (CID 166558746) is methyl 4-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(c2c(C(C)C)n(-c3ccc(F)c(F)c3)c3cc4cn[nH]c4cc23)CC1.
What is the InChIKey of methyl 4-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate?
The InChIKey is UAMIUTMAARTDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O2/c1-14(2)25-24(15-4-6-16(7-5-15)26(32)33-3)19-12-22-17(13-29-30-22)10-23(19)31(25)18-8-9-20(27)21(28)11-18/h8-16H,4-7H2,1-3H3,(H,29,30).
What are the key properties of methyl 4-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate?
methyl 4-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate has a molecular weight of 451.52 g/mol, XLogP of 6.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 166558746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).