tert-butyl 4-[4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2-methylpiperazine-1-carboxylate

C34H33FN8O2 — CID 70921025

IUPACtert-butyl 4-[4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2-methylpiperazine-1-carboxylate
SMILESCC1CN(c2ccc(-c3ccnc4c(-c5ccc(F)c6[nH]ncc56)c(-c5ccncc5)nn34)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C34H33FN8O2/c1-21-20-41(17-18-42(21)33(44)45-34(2,3)4)24-7-5-22(6-8-24)28-13-16-37-32-29(25-9-10-27(35)31-26(25)19-38-39-31)30(40-43(28)32)23-11-14-36-15-12-23/h5-16,19,21H,17-18,20H2,1-4H3,(H,38,39)
InChIKeyLWDFWCJWMWGLQR-UHFFFAOYSA-N
MW604.69 g/mol
LogP6.59
Rot. Bonds4

About tert-butyl 4-[4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2-methylpiperazine-1-carboxylate

tert-butyl 4-[4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2-methylpiperazine-1-carboxylate (PubChem CID 70921025) has the molecular formula C34H33FN8O2 and a molecular weight of 604.69 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2-methylpiperazine-1-carboxylate
PubChem CID70921025
Molecular FormulaC34H33FN8O2
Molecular Weight604.69 g/mol
Exact Mass604.27
IUPAC Nametert-butyl 4-[4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2-methylpiperazine-1-carboxylate
SMILESCC1CN(c2ccc(-c3ccnc4c(-c5ccc(F)c6[nH]ncc56)c(-c5ccncc5)nn34)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C34H33FN8O2/c1-21-20-41(17-18-42(21)33(44)45-34(2,3)4)24-7-5-22(6-8-24)28-13-16-37-32-29(25-9-10-27(35)31-26(25)19-38-39-31)30(40-43(28)32)23-11-14-36-15-12-23/h5-16,19,21H,17-18,20H2,1-4H3,(H,38,39)
InChIKeyLWDFWCJWMWGLQR-UHFFFAOYSA-N
XLogP6.59
TPSA104.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.69
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2-methylpiperazine-1-carboxylate (CID 70921025) is tert-butyl 4-[4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2-methylpiperazine-1-carboxylate is CC1CN(c2ccc(-c3ccnc4c(-c5ccc(F)c6[nH]ncc56)c(-c5ccncc5)nn34)cc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is LWDFWCJWMWGLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN8O2/c1-21-20-41(17-18-42(21)33(44)45-34(2,3)4)24-7-5-22(6-8-24)28-13-16-37-32-29(25-9-10-27(35)31-26(25)19-38-39-31)30(40-43(28)32)23-11-14-36-15-12-23/h5-16,19,21H,17-18,20H2,1-4H3,(H,38,39).
What are the key properties of tert-butyl 4-[4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2-methylpiperazine-1-carboxylate?
tert-butyl 4-[4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 604.69 g/mol, XLogP of 6.59, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 70921025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).