trans-(1S,3R)-1-fluoro-3-[5-(4-fluoro-3-methoxyphenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopentane-1-carboxylic acid

C27H29F2N3O4 — CID 166782376

IUPACtrans-(1S,3R)-1-fluoro-3-[5-(4-fluoro-3-methoxyphenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopentane-1-carboxylic acid
SMILESCOCC(C)(C)c1c([C@@H]2CC[C@@](F)(C(=O)O)C2)c2cc3[nH]ncc3cc2n1-c1ccc(F)c(OC)c1
InChIInChI=1S/C27H29F2N3O4/c1-26(2,14-35-3)24-23(15-7-8-27(29,12-15)25(33)34)18-11-20-16(13-30-31-20)9-21(18)32(24)17-5-6-19(28)22(10-17)36-4/h5-6,9-11,13,15H,7-8,12,14H2,1-4H3,(H,30,31)(H,33,34)/t15-,27+/m1/s1
InChIKeyKAASXPDQTJQVOF-RXAIFQJESA-N
MW497.54 g/mol
LogP5.64
Rot. Bonds7

About trans-(1S,3R)-1-fluoro-3-[5-(4-fluoro-3-methoxyphenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopentane-1-carboxylic acid

trans-(1S,3R)-1-fluoro-3-[5-(4-fluoro-3-methoxyphenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopentane-1-carboxylic acid (PubChem CID 166782376) has the molecular formula C27H29F2N3O4 and a molecular weight of 497.54 g/mol. Its IUPAC name is trans-(1S,3R)-1-fluoro-3-[5-(4-fluoro-3-methoxyphenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3R)-1-fluoro-3-[5-(4-fluoro-3-methoxyphenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopentane-1-carboxylic acid
PubChem CID166782376
Molecular FormulaC27H29F2N3O4
Molecular Weight497.54 g/mol
Exact Mass497.21
IUPAC Nametrans-(1S,3R)-1-fluoro-3-[5-(4-fluoro-3-methoxyphenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopentane-1-carboxylic acid
SMILESCOCC(C)(C)c1c([C@@H]2CC[C@@](F)(C(=O)O)C2)c2cc3[nH]ncc3cc2n1-c1ccc(F)c(OC)c1
InChIInChI=1S/C27H29F2N3O4/c1-26(2,14-35-3)24-23(15-7-8-27(29,12-15)25(33)34)18-11-20-16(13-30-31-20)9-21(18)32(24)17-5-6-19(28)22(10-17)36-4/h5-6,9-11,13,15H,7-8,12,14H2,1-4H3,(H,30,31)(H,33,34)/t15-,27+/m1/s1
InChIKeyKAASXPDQTJQVOF-RXAIFQJESA-N
XLogP5.64
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.54
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-1-fluoro-3-[5-(4-fluoro-3-methoxyphenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1S,3R)-1-fluoro-3-[5-(4-fluoro-3-methoxyphenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopentane-1-carboxylic acid (CID 166782376) is trans-(1S,3R)-1-fluoro-3-[5-(4-fluoro-3-methoxyphenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3R)-1-fluoro-3-[5-(4-fluoro-3-methoxyphenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3R)-1-fluoro-3-[5-(4-fluoro-3-methoxyphenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopentane-1-carboxylic acid is COCC(C)(C)c1c([C@@H]2CC[C@@](F)(C(=O)O)C2)c2cc3[nH]ncc3cc2n1-c1ccc(F)c(OC)c1.
What is the InChIKey of trans-(1S,3R)-1-fluoro-3-[5-(4-fluoro-3-methoxyphenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopentane-1-carboxylic acid?
The InChIKey is KAASXPDQTJQVOF-RXAIFQJESA-N. The full InChI is InChI=1S/C27H29F2N3O4/c1-26(2,14-35-3)24-23(15-7-8-27(29,12-15)25(33)34)18-11-20-16(13-30-31-20)9-21(18)32(24)17-5-6-19(28)22(10-17)36-4/h5-6,9-11,13,15H,7-8,12,14H2,1-4H3,(H,30,31)(H,33,34)/t15-,27+/m1/s1.
What are the key properties of trans-(1S,3R)-1-fluoro-3-[5-(4-fluoro-3-methoxyphenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopentane-1-carboxylic acid?
trans-(1S,3R)-1-fluoro-3-[5-(4-fluoro-3-methoxyphenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopentane-1-carboxylic acid has a molecular weight of 497.54 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-1-fluoro-3-[5-(4-fluoro-3-methoxyphenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 166782376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).