2-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyrazol-1-yl]-2-methylpropanoic acid

C27H28FN5O3 — CID 155317816

IUPAC2-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyrazol-1-yl]-2-methylpropanoic acid
SMILESCOCC(C)(C)c1c(-c2cnn(C(C)(C)C(=O)O)c2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C27H28FN5O3/c1-26(2,15-36-5)24-23(17-13-30-32(14-17)27(3,4)25(34)35)20-11-21-16(12-29-31-21)10-22(20)33(24)19-8-6-18(28)7-9-19/h6-14H,15H2,1-5H3,(H,29,31)(H,34,35)
InChIKeyVOPXVWCXHMEVSU-UHFFFAOYSA-N
MW489.55 g/mol
LogP5.25
Rot. Bonds7

About 2-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyrazol-1-yl]-2-methylpropanoic acid

2-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyrazol-1-yl]-2-methylpropanoic acid (PubChem CID 155317816) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is 2-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyrazol-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyrazol-1-yl]-2-methylpropanoic acid
PubChem CID155317816
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC Name2-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyrazol-1-yl]-2-methylpropanoic acid
SMILESCOCC(C)(C)c1c(-c2cnn(C(C)(C)C(=O)O)c2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C27H28FN5O3/c1-26(2,15-36-5)24-23(17-13-30-32(14-17)27(3,4)25(34)35)20-11-21-16(12-29-31-21)10-22(20)33(24)19-8-6-18(28)7-9-19/h6-14H,15H2,1-5H3,(H,29,31)(H,34,35)
InChIKeyVOPXVWCXHMEVSU-UHFFFAOYSA-N
XLogP5.25
TPSA97.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.55
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[6-(1-methoxy-2-methylpropan-2-yl)-5-phenyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155285013
2-[4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]pyrazol-1-yl]-2-methylpropanamide
CID 157297964
6-cyclobutyloxy-5-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-2-carboxylic acid
CID 155318077
N-(2,3-dihydroxy-2-methylpropyl)-4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide
CID 155317829
4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(2-oxopiperidin-4-yl)benzamide
CID 155317885
3-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propan-1-amine
CID 146522000
4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide
CID 155317965
(2S)-2-fluoro-3-[5-(4-fluoro-3-methylphenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
CID 166782336
2-[4-[2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]pyrazol-1-yl]-2-methylpropanoic acid
CID 158042042
4-[3-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]thiane 1,1-dioxide
CID 170131128
4-[5-(4-fluorophenyl)-6-trimethylsilyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155640255
(2R)-2-fluoro-3-[10-(4-fluorophenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]propanoic acid
CID 166782633

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyrazol-1-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyrazol-1-yl]-2-methylpropanoic acid (CID 155317816) is 2-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyrazol-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyrazol-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyrazol-1-yl]-2-methylpropanoic acid is COCC(C)(C)c1c(-c2cnn(C(C)(C)C(=O)O)c2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.
What is the InChIKey of 2-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyrazol-1-yl]-2-methylpropanoic acid?
The InChIKey is VOPXVWCXHMEVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-26(2,15-36-5)24-23(17-13-30-32(14-17)27(3,4)25(34)35)20-11-21-16(12-29-31-21)10-22(20)33(24)19-8-6-18(28)7-9-19/h6-14H,15H2,1-5H3,(H,29,31)(H,34,35).
What are the key properties of 2-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyrazol-1-yl]-2-methylpropanoic acid?
2-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyrazol-1-yl]-2-methylpropanoic acid has a molecular weight of 489.55 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyrazol-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 155317816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).