5-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid

C27H22FN5O3 — CID 155317895

IUPAC5-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid
SMILESCOc1nc(C(=O)O)ccc1-c1c(C(C)(C)CC#N)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12
InChIInChI=1S/C27H22FN5O3/c1-27(2,10-11-29)24-23(18-8-9-20(26(34)35)31-25(18)36-3)19-13-21-15(14-30-32-21)12-22(19)33(24)17-6-4-16(28)5-7-17/h4-9,12-14H,10H2,1-3H3,(H,30,32)(H,34,35)
InChIKeyLRNJVOZKIKYKMM-UHFFFAOYSA-N
MW483.50 g/mol
LogP5.61
Rot. Bonds6

About 5-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid

5-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid (PubChem CID 155317895) has the molecular formula C27H22FN5O3 and a molecular weight of 483.50 g/mol. Its IUPAC name is 5-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid
PubChem CID155317895
Molecular FormulaC27H22FN5O3
Molecular Weight483.50 g/mol
Exact Mass483.17
IUPAC Name5-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid
SMILESCOc1nc(C(=O)O)ccc1-c1c(C(C)(C)CC#N)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12
InChIInChI=1S/C27H22FN5O3/c1-27(2,10-11-29)24-23(18-8-9-20(26(34)35)31-25(18)36-3)19-13-21-15(14-30-32-21)12-22(19)33(24)17-6-4-16(28)5-7-17/h4-9,12-14H,10H2,1-3H3,(H,30,32)(H,34,35)
InChIKeyLRNJVOZKIKYKMM-UHFFFAOYSA-N
XLogP5.61
TPSA116.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.50
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid?
The IUPAC name of 5-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid (CID 155317895) is 5-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid.
What is the SMILES notation for 5-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid?
The canonical SMILES for 5-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid is COc1nc(C(=O)O)ccc1-c1c(C(C)(C)CC#N)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12.
What is the InChIKey of 5-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid?
The InChIKey is LRNJVOZKIKYKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O3/c1-27(2,10-11-29)24-23(18-8-9-20(26(34)35)31-25(18)36-3)19-13-21-15(14-30-32-21)12-22(19)33(24)17-6-4-16(28)5-7-17/h4-9,12-14H,10H2,1-3H3,(H,30,32)(H,34,35).
What are the key properties of 5-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid?
5-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid has a molecular weight of 483.50 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid is sourced from PubChem (CID 155317895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).