6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methyl-4,5,6,7-tetrahydroindole-2-carboxylic acid

C23H21FN6O2 — CID 169021561

IUPAC6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methyl-4,5,6,7-tetrahydroindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2c1CC(c1ncc(F)c(Nc3ccc(-c4cn[nH]c4)cc3)n1)CC2
InChIInChI=1S/C23H21FN6O2/c1-30-19-9-15(3-2-14(19)8-20(30)23(31)32)21-25-12-18(24)22(29-21)28-17-6-4-13(5-7-17)16-10-26-27-11-16/h4-8,10-12,15H,2-3,9H2,1H3,(H,26,27)(H,31,32)(H,25,28,29)
InChIKeyASOXAKZQFVIDGV-UHFFFAOYSA-N
MW432.46 g/mol
LogP4.06
Rot. Bonds5

About 6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methyl-4,5,6,7-tetrahydroindole-2-carboxylic acid

6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methyl-4,5,6,7-tetrahydroindole-2-carboxylic acid (PubChem CID 169021561) has the molecular formula C23H21FN6O2 and a molecular weight of 432.46 g/mol. Its IUPAC name is 6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methyl-4,5,6,7-tetrahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methyl-4,5,6,7-tetrahydroindole-2-carboxylic acid
PubChem CID169021561
Molecular FormulaC23H21FN6O2
Molecular Weight432.46 g/mol
Exact Mass432.17
IUPAC Name6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methyl-4,5,6,7-tetrahydroindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2c1CC(c1ncc(F)c(Nc3ccc(-c4cn[nH]c4)cc3)n1)CC2
InChIInChI=1S/C23H21FN6O2/c1-30-19-9-15(3-2-14(19)8-20(30)23(31)32)21-25-12-18(24)22(29-21)28-17-6-4-13(5-7-17)16-10-26-27-11-16/h4-8,10-12,15H,2-3,9H2,1H3,(H,26,27)(H,31,32)(H,25,28,29)
InChIKeyASOXAKZQFVIDGV-UHFFFAOYSA-N
XLogP4.06
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methyl-4,5,6,7-tetrahydroindole-2-carboxylic acid?
The IUPAC name of 6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methyl-4,5,6,7-tetrahydroindole-2-carboxylic acid (CID 169021561) is 6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methyl-4,5,6,7-tetrahydroindole-2-carboxylic acid.
What is the SMILES notation for 6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methyl-4,5,6,7-tetrahydroindole-2-carboxylic acid?
The canonical SMILES for 6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methyl-4,5,6,7-tetrahydroindole-2-carboxylic acid is Cn1c(C(=O)O)cc2c1CC(c1ncc(F)c(Nc3ccc(-c4cn[nH]c4)cc3)n1)CC2.
What is the InChIKey of 6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methyl-4,5,6,7-tetrahydroindole-2-carboxylic acid?
The InChIKey is ASOXAKZQFVIDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O2/c1-30-19-9-15(3-2-14(19)8-20(30)23(31)32)21-25-12-18(24)22(29-21)28-17-6-4-13(5-7-17)16-10-26-27-11-16/h4-8,10-12,15H,2-3,9H2,1H3,(H,26,27)(H,31,32)(H,25,28,29).
What are the key properties of 6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methyl-4,5,6,7-tetrahydroindole-2-carboxylic acid?
6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methyl-4,5,6,7-tetrahydroindole-2-carboxylic acid has a molecular weight of 432.46 g/mol, XLogP of 4.06, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methyl-4,5,6,7-tetrahydroindole-2-carboxylic acid is sourced from PubChem (CID 169021561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).