4-[5-(3,4-difluorophenyl)-6-[(3S)-1,3-dihydroxypentan-3-yl]-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid

C27H22F3N3O4 — CID 174232956

IUPAC4-[5-(3,4-difluorophenyl)-6-[(3S)-1,3-dihydroxypentan-3-yl]-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCC[C@](O)(CCO)c1c(-c2ccc(C(=O)O)cc2)c2c(F)c3[nH]ncc3cc2n1-c1ccc(F)c(F)c1
InChIInChI=1S/C27H22F3N3O4/c1-2-27(37,9-10-34)25-21(14-3-5-15(6-4-14)26(35)36)22-20(11-16-13-31-32-24(16)23(22)30)33(25)17-7-8-18(28)19(29)12-17/h3-8,11-13,34,37H,2,9-10H2,1H3,(H,31,32)(H,35,36)/t27-/m0/s1
InChIKeyKTXKUJJPAWXPIP-MHZLTWQESA-N
MW509.48 g/mol
LogP5.27
Rot. Bonds7

About 4-[5-(3,4-difluorophenyl)-6-[(3S)-1,3-dihydroxypentan-3-yl]-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid

4-[5-(3,4-difluorophenyl)-6-[(3S)-1,3-dihydroxypentan-3-yl]-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (PubChem CID 174232956) has the molecular formula C27H22F3N3O4 and a molecular weight of 509.48 g/mol. Its IUPAC name is 4-[5-(3,4-difluorophenyl)-6-[(3S)-1,3-dihydroxypentan-3-yl]-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(3,4-difluorophenyl)-6-[(3S)-1,3-dihydroxypentan-3-yl]-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
PubChem CID174232956
Molecular FormulaC27H22F3N3O4
Molecular Weight509.48 g/mol
Exact Mass509.16
IUPAC Name4-[5-(3,4-difluorophenyl)-6-[(3S)-1,3-dihydroxypentan-3-yl]-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCC[C@](O)(CCO)c1c(-c2ccc(C(=O)O)cc2)c2c(F)c3[nH]ncc3cc2n1-c1ccc(F)c(F)c1
InChIInChI=1S/C27H22F3N3O4/c1-2-27(37,9-10-34)25-21(14-3-5-15(6-4-14)26(35)36)22-20(11-16-13-31-32-24(16)23(22)30)33(25)17-7-8-18(28)19(29)12-17/h3-8,11-13,34,37H,2,9-10H2,1H3,(H,31,32)(H,35,36)/t27-/m0/s1
InChIKeyKTXKUJJPAWXPIP-MHZLTWQESA-N
XLogP5.27
TPSA111.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.48
LogP ≤ 55.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[5-(3,4-difluorophenyl)-6-[(3S)-1,3-dihydroxypentan-3-yl]-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,4-difluorophenyl)-6-[(3S)-1,3-dihydroxypentan-3-yl]-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The IUPAC name of 4-[5-(3,4-difluorophenyl)-6-[(3S)-1,3-dihydroxypentan-3-yl]-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (CID 174232956) is 4-[5-(3,4-difluorophenyl)-6-[(3S)-1,3-dihydroxypentan-3-yl]-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.
What is the SMILES notation for 4-[5-(3,4-difluorophenyl)-6-[(3S)-1,3-dihydroxypentan-3-yl]-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The canonical SMILES for 4-[5-(3,4-difluorophenyl)-6-[(3S)-1,3-dihydroxypentan-3-yl]-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is CC[C@](O)(CCO)c1c(-c2ccc(C(=O)O)cc2)c2c(F)c3[nH]ncc3cc2n1-c1ccc(F)c(F)c1.
What is the InChIKey of 4-[5-(3,4-difluorophenyl)-6-[(3S)-1,3-dihydroxypentan-3-yl]-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The InChIKey is KTXKUJJPAWXPIP-MHZLTWQESA-N. The full InChI is InChI=1S/C27H22F3N3O4/c1-2-27(37,9-10-34)25-21(14-3-5-15(6-4-14)26(35)36)22-20(11-16-13-31-32-24(16)23(22)30)33(25)17-7-8-18(28)19(29)12-17/h3-8,11-13,34,37H,2,9-10H2,1H3,(H,31,32)(H,35,36)/t27-/m0/s1.
What are the key properties of 4-[5-(3,4-difluorophenyl)-6-[(3S)-1,3-dihydroxypentan-3-yl]-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
4-[5-(3,4-difluorophenyl)-6-[(3S)-1,3-dihydroxypentan-3-yl]-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid has a molecular weight of 509.48 g/mol, XLogP of 5.27, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,4-difluorophenyl)-6-[(3S)-1,3-dihydroxypentan-3-yl]-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is sourced from PubChem (CID 174232956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).