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

C24H22F2N4O3 — CID 168754462

IUPAC(3S)-3-[6-(1-cyano-2-methylpropan-2-yl)-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)c3cc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C24H22F2N4O3/c1-24(2,6-7-27)23-22(17(26)11-21(31)32)15-10-18-13(12-28-29-18)8-19(15)30(23)14-4-5-16(25)20(9-14)33-3/h4-5,8-10,12,17H,6,11H2,1-3H3,(H,28,29)(H,31,32)/t17-/m0/s1
InChIKeyMYBYRSHQZMCDRI-KRWDZBQOSA-N
MW452.46 g/mol
LogP5.33
Rot. Bonds7

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

(3S)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluoropropanoic acid (PubChem CID 168754462) has the molecular formula C24H22F2N4O3 and a molecular weight of 452.46 g/mol. Its IUPAC name is (3S)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluoropropanoic acid.

Molecular Properties

Compound Name(3S)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluoropropanoic acid
PubChem CID168754462
Molecular FormulaC24H22F2N4O3
Molecular Weight452.46 g/mol
Exact Mass452.17
IUPAC Name(3S)-3-[6-(1-cyano-2-methylpropan-2-yl)-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)c3cc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C24H22F2N4O3/c1-24(2,6-7-27)23-22(17(26)11-21(31)32)15-10-18-13(12-28-29-18)8-19(15)30(23)14-4-5-16(25)20(9-14)33-3/h4-5,8-10,12,17H,6,11H2,1-3H3,(H,28,29)(H,31,32)/t17-/m0/s1
InChIKeyMYBYRSHQZMCDRI-KRWDZBQOSA-N
XLogP5.33
TPSA103.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.46
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluoropropanoic acid?
The IUPAC name of (3S)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluoropropanoic acid (CID 168754462) is (3S)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluoropropanoic acid.
What is the SMILES notation for (3S)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluoropropanoic acid?
The canonical SMILES for (3S)-3-[6-(1-cyano-2-methylpropan-2-yl)-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)c3cc4[nH]ncc4cc32)ccc1F.
What is the InChIKey of (3S)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluoropropanoic acid?
The InChIKey is MYBYRSHQZMCDRI-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H22F2N4O3/c1-24(2,6-7-27)23-22(17(26)11-21(31)32)15-10-18-13(12-28-29-18)8-19(15)30(23)14-4-5-16(25)20(9-14)33-3/h4-5,8-10,12,17H,6,11H2,1-3H3,(H,28,29)(H,31,32)/t17-/m0/s1.
What are the key properties of (3S)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluoropropanoic acid?
(3S)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluoropropanoic acid has a molecular weight of 452.46 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluoropropanoic acid is sourced from PubChem (CID 168754462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).