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

C36H39FN10O2 — CID 162726362

IUPACtert-butyl 4-[4-[3-cyano-4-[4-[4-[(4-fluoro-2-pyridinyl)methyl]piperazin-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(N5CCN(Cc6cc(F)ccn6)CC5)cc4)n3)cn2)CC1
InChIInChI=1S/C36H39FN10O2/c1-36(2,3)49-35(48)45-12-9-31(10-13-45)46-22-27(21-40-46)32-24-47-34(26(19-38)20-41-47)33(42-32)25-4-6-30(7-5-25)44-16-14-43(15-17-44)23-29-18-28(37)8-11-39-29/h4-8,11,18,20-22,24,31H,9-10,12-17,23H2,1-3H3
InChIKeyJPDNVGLOMZXQEK-UHFFFAOYSA-N
MW662.77 g/mol
LogP5.56
Rot. Bonds6

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

tert-butyl 4-[4-[3-cyano-4-[4-[4-[(4-fluoro-2-pyridinyl)methyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 162726362) 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-[4-[(4-fluoro-2-pyridinyl)methyl]piperazin-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-[4-[(4-fluoro-2-pyridinyl)methyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID162726362
Molecular FormulaC36H39FN10O2
Molecular Weight662.77 g/mol
Exact Mass662.32
IUPAC Nametert-butyl 4-[4-[3-cyano-4-[4-[4-[(4-fluoro-2-pyridinyl)methyl]piperazin-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(N5CCN(Cc6cc(F)ccn6)CC5)cc4)n3)cn2)CC1
InChIInChI=1S/C36H39FN10O2/c1-36(2,3)49-35(48)45-12-9-31(10-13-45)46-22-27(21-40-46)32-24-47-34(26(19-38)20-41-47)33(42-32)25-4-6-30(7-5-25)44-16-14-43(15-17-44)23-29-18-28(37)8-11-39-29/h4-8,11,18,20-22,24,31H,9-10,12-17,23H2,1-3H3
InChIKeyJPDNVGLOMZXQEK-UHFFFAOYSA-N
XLogP5.56
TPSA120.71 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500662.77
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-cyano-4-[4-[4-[(4-fluoro-2-pyridinyl)methyl]piperazin-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-[4-[(4-fluoro-2-pyridinyl)methyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 162726362) is tert-butyl 4-[4-[3-cyano-4-[4-[4-[(4-fluoro-2-pyridinyl)methyl]piperazin-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-[4-[(4-fluoro-2-pyridinyl)methyl]piperazin-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-[4-[(4-fluoro-2-pyridinyl)methyl]piperazin-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(N5CCN(Cc6cc(F)ccn6)CC5)cc4)n3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[3-cyano-4-[4-[4-[(4-fluoro-2-pyridinyl)methyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is JPDNVGLOMZXQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FN10O2/c1-36(2,3)49-35(48)45-12-9-31(10-13-45)46-22-27(21-40-46)32-24-47-34(26(19-38)20-41-47)33(42-32)25-4-6-30(7-5-25)44-16-14-43(15-17-44)23-29-18-28(37)8-11-39-29/h4-8,11,18,20-22,24,31H,9-10,12-17,23H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[3-cyano-4-[4-[4-[(4-fluoro-2-pyridinyl)methyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[3-cyano-4-[4-[4-[(4-fluoro-2-pyridinyl)methyl]piperazin-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, 6 rotatable bonds, 0 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-[4-[(4-fluoro-2-pyridinyl)methyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 162726362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).