tert-butyl 4-[4-[3-cyano-4-[4-[2-(4-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate

C36H39FN10O2 — CID 175476875

IUPACtert-butyl 4-[4-[3-cyano-4-[4-[2-(4-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cn4ncc(C#N)c4c(-c4ccc(N5CCNCC5(C)c5cc(F)ccn5)cc4)n3)cn2)CC1
InChIInChI=1S/C36H39FN10O2/c1-35(2,3)49-34(48)44-14-10-29(11-15-44)46-21-26(20-41-46)30-22-47-33(25(18-38)19-42-47)32(43-30)24-5-7-28(8-6-24)45-16-13-39-23-36(45,4)31-17-27(37)9-12-40-31/h5-9,12,17,19-22,29,39H,10-11,13-16,23H2,1-4H3
InChIKeyIBYCZVPRFHCYMF-UHFFFAOYSA-N
MW662.77 g/mol
LogP5.56
Rot. Bonds5

About tert-butyl 4-[4-[3-cyano-4-[4-[2-(4-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[3-cyano-4-[4-[2-(4-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 175476875) has the molecular formula C36H39FN10O2 and a molecular weight of 662.77 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-cyano-4-[4-[2-(4-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-cyano-4-[4-[2-(4-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID175476875
Molecular FormulaC36H39FN10O2
Molecular Weight662.77 g/mol
Exact Mass662.32
IUPAC Nametert-butyl 4-[4-[3-cyano-4-[4-[2-(4-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cn4ncc(C#N)c4c(-c4ccc(N5CCNCC5(C)c5cc(F)ccn5)cc4)n3)cn2)CC1
InChIInChI=1S/C36H39FN10O2/c1-35(2,3)49-34(48)44-14-10-29(11-15-44)46-21-26(20-41-46)30-22-47-33(25(18-38)19-42-47)32(43-30)24-5-7-28(8-6-24)45-16-13-39-23-36(45,4)31-17-27(37)9-12-40-31/h5-9,12,17,19-22,29,39H,10-11,13-16,23H2,1-4H3
InChIKeyIBYCZVPRFHCYMF-UHFFFAOYSA-N
XLogP5.56
TPSA129.50 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500662.77
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[4-[3-cyano-4-[4-[2-(4-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-cyano-4-[4-[2-(4-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-cyano-4-[4-[2-(4-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 175476875) is tert-butyl 4-[4-[3-cyano-4-[4-[2-(4-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-cyano-4-[4-[2-(4-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-cyano-4-[4-[2-(4-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3cn4ncc(C#N)c4c(-c4ccc(N5CCNCC5(C)c5cc(F)ccn5)cc4)n3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[3-cyano-4-[4-[2-(4-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is IBYCZVPRFHCYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FN10O2/c1-35(2,3)49-34(48)44-14-10-29(11-15-44)46-21-26(20-41-46)30-22-47-33(25(18-38)19-42-47)32(43-30)24-5-7-28(8-6-24)45-16-13-39-23-36(45,4)31-17-27(37)9-12-40-31/h5-9,12,17,19-22,29,39H,10-11,13-16,23H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[3-cyano-4-[4-[2-(4-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[3-cyano-4-[4-[2-(4-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 662.77 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-cyano-4-[4-[2-(4-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 175476875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).