4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluorobenzoic acid

C27H20F3N3O3 — CID 155317868

IUPAC4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4cn[nH]c4cc23)cc1F
InChIInChI=1S/C27H20F3N3O3/c28-20-4-2-17(11-22(20)30)33-24-10-16-13-31-32-23(16)12-19(24)25(26(33)14-5-7-36-8-6-14)15-1-3-18(27(34)35)21(29)9-15/h1-4,9-14H,5-8H2,(H,31,32)(H,34,35)
InChIKeyNDQRNOYNCGANPM-UHFFFAOYSA-N
MW491.47 g/mol
LogP6.18
Rot. Bonds4

About 4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluorobenzoic acid

4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluorobenzoic acid (PubChem CID 155317868) has the molecular formula C27H20F3N3O3 and a molecular weight of 491.47 g/mol. Its IUPAC name is 4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluorobenzoic acid
PubChem CID155317868
Molecular FormulaC27H20F3N3O3
Molecular Weight491.47 g/mol
Exact Mass491.15
IUPAC Name4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4cn[nH]c4cc23)cc1F
InChIInChI=1S/C27H20F3N3O3/c28-20-4-2-17(11-22(20)30)33-24-10-16-13-31-32-23(16)12-19(24)25(26(33)14-5-7-36-8-6-14)15-1-3-18(27(34)35)21(29)9-15/h1-4,9-14H,5-8H2,(H,31,32)(H,34,35)
InChIKeyNDQRNOYNCGANPM-UHFFFAOYSA-N
XLogP6.18
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.47
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluorobenzoic acid?
The IUPAC name of 4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluorobenzoic acid (CID 155317868) is 4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluorobenzoic acid is O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4cn[nH]c4cc23)cc1F.
What is the InChIKey of 4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluorobenzoic acid?
The InChIKey is NDQRNOYNCGANPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N3O3/c28-20-4-2-17(11-22(20)30)33-24-10-16-13-31-32-23(16)12-19(24)25(26(33)14-5-7-36-8-6-14)15-1-3-18(27(34)35)21(29)9-15/h1-4,9-14H,5-8H2,(H,31,32)(H,34,35).
What are the key properties of 4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluorobenzoic acid?
4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluorobenzoic acid has a molecular weight of 491.47 g/mol, XLogP of 6.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 155317868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).