tert-butyl N-[1-[6-[1-(oxan-2-yl)-5-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate

C33H36F3N9O3 — CID 67959786

IUPACtert-butyl N-[1-[6-[1-(oxan-2-yl)-5-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cncc(-c3nn(C4CCCCO4)c4ccc(-c5cnc6n[nH]c(C(F)(F)F)c6c5)cc34)n2)CC1
InChIInChI=1S/C33H36F3N9O3/c1-32(2,3)48-31(46)39-21-9-11-44(12-10-21)26-18-37-17-24(40-26)28-22-14-19(7-8-25(22)45(43-28)27-6-4-5-13-47-27)20-15-23-29(33(34,35)36)41-42-30(23)38-16-20/h7-8,14-18,21,27H,4-6,9-13H2,1-3H3,(H,39,46)(H,38,41,42)
InChIKeyROEDBXJUTWZYRV-UHFFFAOYSA-N
MW663.71 g/mol
LogP6.64
Rot. Bonds5

About tert-butyl N-[1-[6-[1-(oxan-2-yl)-5-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate

tert-butyl N-[1-[6-[1-(oxan-2-yl)-5-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate (PubChem CID 67959786) has the molecular formula C33H36F3N9O3 and a molecular weight of 663.71 g/mol. Its IUPAC name is tert-butyl N-[1-[6-[1-(oxan-2-yl)-5-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-[1-(oxan-2-yl)-5-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate
PubChem CID67959786
Molecular FormulaC33H36F3N9O3
Molecular Weight663.71 g/mol
Exact Mass663.29
IUPAC Nametert-butyl N-[1-[6-[1-(oxan-2-yl)-5-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cncc(-c3nn(C4CCCCO4)c4ccc(-c5cnc6n[nH]c(C(F)(F)F)c6c5)cc34)n2)CC1
InChIInChI=1S/C33H36F3N9O3/c1-32(2,3)48-31(46)39-21-9-11-44(12-10-21)26-18-37-17-24(40-26)28-22-14-19(7-8-25(22)45(43-28)27-6-4-5-13-47-27)20-15-23-29(33(34,35)36)41-42-30(23)38-16-20/h7-8,14-18,21,27H,4-6,9-13H2,1-3H3,(H,39,46)(H,38,41,42)
InChIKeyROEDBXJUTWZYRV-UHFFFAOYSA-N
XLogP6.64
TPSA135.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.71
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[1-[6-[1-(oxan-2-yl)-5-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-[1-(oxan-2-yl)-5-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-[1-(oxan-2-yl)-5-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate (CID 67959786) is tert-butyl N-[1-[6-[1-(oxan-2-yl)-5-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-[1-(oxan-2-yl)-5-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-[1-(oxan-2-yl)-5-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2cncc(-c3nn(C4CCCCO4)c4ccc(-c5cnc6n[nH]c(C(F)(F)F)c6c5)cc34)n2)CC1.
What is the InChIKey of tert-butyl N-[1-[6-[1-(oxan-2-yl)-5-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate?
The InChIKey is ROEDBXJUTWZYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N9O3/c1-32(2,3)48-31(46)39-21-9-11-44(12-10-21)26-18-37-17-24(40-26)28-22-14-19(7-8-25(22)45(43-28)27-6-4-5-13-47-27)20-15-23-29(33(34,35)36)41-42-30(23)38-16-20/h7-8,14-18,21,27H,4-6,9-13H2,1-3H3,(H,39,46)(H,38,41,42).
What are the key properties of tert-butyl N-[1-[6-[1-(oxan-2-yl)-5-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[6-[1-(oxan-2-yl)-5-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate has a molecular weight of 663.71 g/mol, XLogP of 6.64, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-[1-(oxan-2-yl)-5-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 67959786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).