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

C27H29F2N3O4 — CID 166782615

IUPAC(2S)-5-[5-(3,4-difluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methyloxane-2-carboxylic acid
SMILESCOCC(C)(C)c1c(C2CC[C@@](C)(C(=O)O)OC2)c2cc3[nH]ncc3cc2n1-c1ccc(F)c(F)c1
InChIInChI=1S/C27H29F2N3O4/c1-26(2,14-35-4)24-23(15-7-8-27(3,25(33)34)36-13-15)18-11-21-16(12-30-31-21)9-22(18)32(24)17-5-6-19(28)20(29)10-17/h5-6,9-12,15H,7-8,13-14H2,1-4H3,(H,30,31)(H,33,34)/t15?,27-/m0/s1
InChIKeyIGAHGFOIVHCBIN-KSKVVAMCSA-N
MW497.54 g/mol
LogP5.45
Rot. Bonds6

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

(2S)-5-[5-(3,4-difluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methyloxane-2-carboxylic acid (PubChem CID 166782615) has the molecular formula C27H29F2N3O4 and a molecular weight of 497.54 g/mol. Its IUPAC name is (2S)-5-[5-(3,4-difluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methyloxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-5-[5-(3,4-difluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methyloxane-2-carboxylic acid
PubChem CID166782615
Molecular FormulaC27H29F2N3O4
Molecular Weight497.54 g/mol
Exact Mass497.21
IUPAC Name(2S)-5-[5-(3,4-difluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methyloxane-2-carboxylic acid
SMILESCOCC(C)(C)c1c(C2CC[C@@](C)(C(=O)O)OC2)c2cc3[nH]ncc3cc2n1-c1ccc(F)c(F)c1
InChIInChI=1S/C27H29F2N3O4/c1-26(2,14-35-4)24-23(15-7-8-27(3,25(33)34)36-13-15)18-11-21-16(12-30-31-21)9-22(18)32(24)17-5-6-19(28)20(29)10-17/h5-6,9-12,15H,7-8,13-14H2,1-4H3,(H,30,31)(H,33,34)/t15?,27-/m0/s1
InChIKeyIGAHGFOIVHCBIN-KSKVVAMCSA-N
XLogP5.45
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.54
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-[5-(3,4-difluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methyloxane-2-carboxylic acid?
The IUPAC name of (2S)-5-[5-(3,4-difluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methyloxane-2-carboxylic acid (CID 166782615) is (2S)-5-[5-(3,4-difluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methyloxane-2-carboxylic acid.
What is the SMILES notation for (2S)-5-[5-(3,4-difluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methyloxane-2-carboxylic acid?
The canonical SMILES for (2S)-5-[5-(3,4-difluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methyloxane-2-carboxylic acid is COCC(C)(C)c1c(C2CC[C@@](C)(C(=O)O)OC2)c2cc3[nH]ncc3cc2n1-c1ccc(F)c(F)c1.
What is the InChIKey of (2S)-5-[5-(3,4-difluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methyloxane-2-carboxylic acid?
The InChIKey is IGAHGFOIVHCBIN-KSKVVAMCSA-N. The full InChI is InChI=1S/C27H29F2N3O4/c1-26(2,14-35-4)24-23(15-7-8-27(3,25(33)34)36-13-15)18-11-21-16(12-30-31-21)9-22(18)32(24)17-5-6-19(28)20(29)10-17/h5-6,9-12,15H,7-8,13-14H2,1-4H3,(H,30,31)(H,33,34)/t15?,27-/m0/s1.
What are the key properties of (2S)-5-[5-(3,4-difluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methyloxane-2-carboxylic acid?
(2S)-5-[5-(3,4-difluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methyloxane-2-carboxylic acid has a molecular weight of 497.54 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[5-(3,4-difluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methyloxane-2-carboxylic acid is sourced from PubChem (CID 166782615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).