5-[4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-1H-pyrazole-4-carboxylic acid

C26H23FN6O3 — CID 156759898

IUPAC5-[4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-1H-pyrazole-4-carboxylic acid
SMILESCOc1ccc(F)c2c1cc(C)n2CCNc1cc(-c2ccc(-c3[nH]ncc3C(=O)O)cc2)ncn1
InChIInChI=1S/C26H23FN6O3/c1-15-11-18-22(36-2)8-7-20(27)25(18)33(15)10-9-28-23-12-21(29-14-30-23)16-3-5-17(6-4-16)24-19(26(34)35)13-31-32-24/h3-8,11-14H,9-10H2,1-2H3,(H,31,32)(H,34,35)(H,28,29,30)
InChIKeyDXTSZSDNOSIKLC-UHFFFAOYSA-N
MW486.51 g/mol
LogP4.75
Rot. Bonds8

About 5-[4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-1H-pyrazole-4-carboxylic acid

5-[4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-1H-pyrazole-4-carboxylic acid (PubChem CID 156759898) has the molecular formula C26H23FN6O3 and a molecular weight of 486.51 g/mol. Its IUPAC name is 5-[4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-1H-pyrazole-4-carboxylic acid
PubChem CID156759898
Molecular FormulaC26H23FN6O3
Molecular Weight486.51 g/mol
Exact Mass486.18
IUPAC Name5-[4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-1H-pyrazole-4-carboxylic acid
SMILESCOc1ccc(F)c2c1cc(C)n2CCNc1cc(-c2ccc(-c3[nH]ncc3C(=O)O)cc2)ncn1
InChIInChI=1S/C26H23FN6O3/c1-15-11-18-22(36-2)8-7-20(27)25(18)33(15)10-9-28-23-12-21(29-14-30-23)16-3-5-17(6-4-16)24-19(26(34)35)13-31-32-24/h3-8,11-14H,9-10H2,1-2H3,(H,31,32)(H,34,35)(H,28,29,30)
InChIKeyDXTSZSDNOSIKLC-UHFFFAOYSA-N
XLogP4.75
TPSA117.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-[4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-1H-pyrazole-4-carboxylic acid (CID 156759898) is 5-[4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-[4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-1H-pyrazole-4-carboxylic acid is COc1ccc(F)c2c1cc(C)n2CCNc1cc(-c2ccc(-c3[nH]ncc3C(=O)O)cc2)ncn1.
What is the InChIKey of 5-[4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-1H-pyrazole-4-carboxylic acid?
The InChIKey is DXTSZSDNOSIKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O3/c1-15-11-18-22(36-2)8-7-20(27)25(18)33(15)10-9-28-23-12-21(29-14-30-23)16-3-5-17(6-4-16)24-19(26(34)35)13-31-32-24/h3-8,11-14H,9-10H2,1-2H3,(H,31,32)(H,34,35)(H,28,29,30).
What are the key properties of 5-[4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-1H-pyrazole-4-carboxylic acid?
5-[4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-1H-pyrazole-4-carboxylic acid has a molecular weight of 486.51 g/mol, XLogP of 4.75, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 156759898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).