(1R)-3-[5-(3,4-difluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclopentane-1-carboxylic acid

C27H29F2N3O3 — CID 166782375

IUPAC(1R)-3-[5-(3,4-difluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclopentane-1-carboxylic acid
SMILESCOCC(C)(C)c1c(C2CC[C@@](C)(C(=O)O)C2)c2cc3[nH]ncc3cc2n1-c1ccc(F)c(F)c1
InChIInChI=1S/C27H29F2N3O3/c1-26(2,14-35-4)24-23(15-7-8-27(3,12-15)25(33)34)18-11-21-16(13-30-31-21)9-22(18)32(24)17-5-6-19(28)20(29)10-17/h5-6,9-11,13,15H,7-8,12,14H2,1-4H3,(H,30,31)(H,33,34)/t15?,27-/m1/s1
InChIKeyLRPLGQZLAQJLCZ-KLINAUNNSA-N
MW481.54 g/mol
LogP6.07
Rot. Bonds6

About (1R)-3-[5-(3,4-difluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclopentane-1-carboxylic acid

(1R)-3-[5-(3,4-difluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclopentane-1-carboxylic acid (PubChem CID 166782375) has the molecular formula C27H29F2N3O3 and a molecular weight of 481.54 g/mol. Its IUPAC name is (1R)-3-[5-(3,4-difluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-3-[5-(3,4-difluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclopentane-1-carboxylic acid
PubChem CID166782375
Molecular FormulaC27H29F2N3O3
Molecular Weight481.54 g/mol
Exact Mass481.22
IUPAC Name(1R)-3-[5-(3,4-difluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclopentane-1-carboxylic acid
SMILESCOCC(C)(C)c1c(C2CC[C@@](C)(C(=O)O)C2)c2cc3[nH]ncc3cc2n1-c1ccc(F)c(F)c1
InChIInChI=1S/C27H29F2N3O3/c1-26(2,14-35-4)24-23(15-7-8-27(3,12-15)25(33)34)18-11-21-16(13-30-31-21)9-22(18)32(24)17-5-6-19(28)20(29)10-17/h5-6,9-11,13,15H,7-8,12,14H2,1-4H3,(H,30,31)(H,33,34)/t15?,27-/m1/s1
InChIKeyLRPLGQZLAQJLCZ-KLINAUNNSA-N
XLogP6.07
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.54
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R)-3-[5-(3,4-difluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclopentane-1-carboxylic acid?
The IUPAC name of (1R)-3-[5-(3,4-difluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclopentane-1-carboxylic acid (CID 166782375) is (1R)-3-[5-(3,4-difluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for (1R)-3-[5-(3,4-difluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for (1R)-3-[5-(3,4-difluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclopentane-1-carboxylic acid is COCC(C)(C)c1c(C2CC[C@@](C)(C(=O)O)C2)c2cc3[nH]ncc3cc2n1-c1ccc(F)c(F)c1.
What is the InChIKey of (1R)-3-[5-(3,4-difluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclopentane-1-carboxylic acid?
The InChIKey is LRPLGQZLAQJLCZ-KLINAUNNSA-N. The full InChI is InChI=1S/C27H29F2N3O3/c1-26(2,14-35-4)24-23(15-7-8-27(3,12-15)25(33)34)18-11-21-16(13-30-31-21)9-22(18)32(24)17-5-6-19(28)20(29)10-17/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 (1R)-3-[5-(3,4-difluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclopentane-1-carboxylic acid?
(1R)-3-[5-(3,4-difluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclopentane-1-carboxylic acid has a molecular weight of 481.54 g/mol, XLogP of 6.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-[5-(3,4-difluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 166782375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).