3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylpyrazol-4-yl)-1H-indazole

C22H23FN8 — CID 90398854

IUPAC3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylpyrazol-4-yl)-1H-indazole
SMILESCn1cc(-c2cc3c(-c4cc(N5CCN(C6CC6)CC5)ncn4)n[nH]c3cc2F)cn1
InChIInChI=1S/C22H23FN8/c1-29-12-14(11-26-29)16-8-17-19(9-18(16)23)27-28-22(17)20-10-21(25-13-24-20)31-6-4-30(5-7-31)15-2-3-15/h8-13,15H,2-7H2,1H3,(H,27,28)
InChIKeySSPGCISRBJMECV-UHFFFAOYSA-N
MW418.48 g/mol
LogP2.84
Rot. Bonds4

About 3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylpyrazol-4-yl)-1H-indazole

3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylpyrazol-4-yl)-1H-indazole (PubChem CID 90398854) has the molecular formula C22H23FN8 and a molecular weight of 418.48 g/mol. Its IUPAC name is 3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylpyrazol-4-yl)-1H-indazole.

Molecular Properties

Compound Name3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylpyrazol-4-yl)-1H-indazole
PubChem CID90398854
Molecular FormulaC22H23FN8
Molecular Weight418.48 g/mol
Exact Mass418.20
IUPAC Name3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylpyrazol-4-yl)-1H-indazole
SMILESCn1cc(-c2cc3c(-c4cc(N5CCN(C6CC6)CC5)ncn4)n[nH]c3cc2F)cn1
InChIInChI=1S/C22H23FN8/c1-29-12-14(11-26-29)16-8-17-19(9-18(16)23)27-28-22(17)20-10-21(25-13-24-20)31-6-4-30(5-7-31)15-2-3-15/h8-13,15H,2-7H2,1H3,(H,27,28)
InChIKeySSPGCISRBJMECV-UHFFFAOYSA-N
XLogP2.84
TPSA78.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylpyrazol-4-yl)-1H-indazole?
The IUPAC name of 3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylpyrazol-4-yl)-1H-indazole (CID 90398854) is 3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylpyrazol-4-yl)-1H-indazole.
What is the SMILES notation for 3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylpyrazol-4-yl)-1H-indazole?
The canonical SMILES for 3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylpyrazol-4-yl)-1H-indazole is Cn1cc(-c2cc3c(-c4cc(N5CCN(C6CC6)CC5)ncn4)n[nH]c3cc2F)cn1.
What is the InChIKey of 3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylpyrazol-4-yl)-1H-indazole?
The InChIKey is SSPGCISRBJMECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN8/c1-29-12-14(11-26-29)16-8-17-19(9-18(16)23)27-28-22(17)20-10-21(25-13-24-20)31-6-4-30(5-7-31)15-2-3-15/h8-13,15H,2-7H2,1H3,(H,27,28).
What are the key properties of 3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylpyrazol-4-yl)-1H-indazole?
3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylpyrazol-4-yl)-1H-indazole has a molecular weight of 418.48 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylpyrazol-4-yl)-1H-indazole is sourced from PubChem (CID 90398854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).