(3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-8-fluoro-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluoropropanoic acid

C24H21F3N4O3 — CID 168754443

IUPAC(3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-8-fluoro-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluoropropanoic acid
SMILESCOc1cc(-n2c(C(C)(C)CC#N)c([C@H](F)CC(=O)O)c3c(F)c4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C24H21F3N4O3/c1-24(2,6-7-28)23-19(15(26)10-18(32)33)20-16(8-12-11-29-30-22(12)21(20)27)31(23)13-4-5-14(25)17(9-13)34-3/h4-5,8-9,11,15H,6,10H2,1-3H3,(H,29,30)(H,32,33)/t15-/m1/s1
InChIKeyXEOSIMNPBFZNCT-OAHLLOKOSA-N
MW470.45 g/mol
LogP5.47
Rot. Bonds7

About (3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-8-fluoro-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluoropropanoic acid

(3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-8-fluoro-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluoropropanoic acid (PubChem CID 168754443) has the molecular formula C24H21F3N4O3 and a molecular weight of 470.45 g/mol. Its IUPAC name is (3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-8-fluoro-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluoropropanoic acid.

Molecular Properties

Compound Name(3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-8-fluoro-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluoropropanoic acid
PubChem CID168754443
Molecular FormulaC24H21F3N4O3
Molecular Weight470.45 g/mol
Exact Mass470.16
IUPAC Name(3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-8-fluoro-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluoropropanoic acid
SMILESCOc1cc(-n2c(C(C)(C)CC#N)c([C@H](F)CC(=O)O)c3c(F)c4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C24H21F3N4O3/c1-24(2,6-7-28)23-19(15(26)10-18(32)33)20-16(8-12-11-29-30-22(12)21(20)27)31(23)13-4-5-14(25)17(9-13)34-3/h4-5,8-9,11,15H,6,10H2,1-3H3,(H,29,30)(H,32,33)/t15-/m1/s1
InChIKeyXEOSIMNPBFZNCT-OAHLLOKOSA-N
XLogP5.47
TPSA103.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.45
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-8-fluoro-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluoropropanoic acid?
The IUPAC name of (3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-8-fluoro-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluoropropanoic acid (CID 168754443) is (3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-8-fluoro-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluoropropanoic acid.
What is the SMILES notation for (3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-8-fluoro-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluoropropanoic acid?
The canonical SMILES for (3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-8-fluoro-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluoropropanoic acid is COc1cc(-n2c(C(C)(C)CC#N)c([C@H](F)CC(=O)O)c3c(F)c4[nH]ncc4cc32)ccc1F.
What is the InChIKey of (3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-8-fluoro-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluoropropanoic acid?
The InChIKey is XEOSIMNPBFZNCT-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H21F3N4O3/c1-24(2,6-7-28)23-19(15(26)10-18(32)33)20-16(8-12-11-29-30-22(12)21(20)27)31(23)13-4-5-14(25)17(9-13)34-3/h4-5,8-9,11,15H,6,10H2,1-3H3,(H,29,30)(H,32,33)/t15-/m1/s1.
What are the key properties of (3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-8-fluoro-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluoropropanoic acid?
(3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-8-fluoro-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluoropropanoic acid has a molecular weight of 470.45 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-8-fluoro-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluoropropanoic acid is sourced from PubChem (CID 168754443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).