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

C33H36F3N9O3 — CID 123811301

IUPACtert-butyl N-[6-[1-(oxan-2-yl)-5-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]indazol-3-yl]pyrazin-2-yl]-N-piperidin-4-ylcarbamate
SMILESCC(C)(C)OC(=O)N(c1cncc(-c2nn(C3CCCCO3)c3ccc(-c4cnc5n[nH]c(C(F)(F)F)c5c4)cc23)n1)C1CCNCC1
InChIInChI=1S/C33H36F3N9O3/c1-32(2,3)48-31(46)44(21-9-11-37-12-10-21)26-18-38-17-24(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)39-16-20/h7-8,14-18,21,27,37H,4-6,9-13H2,1-3H3,(H,39,41,42)
InChIKeyKPHKMZFYFHUFPQ-UHFFFAOYSA-N
MW663.71 g/mol
LogP6.64
Rot. Bonds5

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

tert-butyl N-[6-[1-(oxan-2-yl)-5-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]indazol-3-yl]pyrazin-2-yl]-N-piperidin-4-ylcarbamate (PubChem CID 123811301) has the molecular formula C33H36F3N9O3 and a molecular weight of 663.71 g/mol. Its IUPAC name is tert-butyl N-[6-[1-(oxan-2-yl)-5-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]indazol-3-yl]pyrazin-2-yl]-N-piperidin-4-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[1-(oxan-2-yl)-5-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]indazol-3-yl]pyrazin-2-yl]-N-piperidin-4-ylcarbamate
PubChem CID123811301
Molecular FormulaC33H36F3N9O3
Molecular Weight663.71 g/mol
Exact Mass663.29
IUPAC Nametert-butyl N-[6-[1-(oxan-2-yl)-5-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]indazol-3-yl]pyrazin-2-yl]-N-piperidin-4-ylcarbamate
SMILESCC(C)(C)OC(=O)N(c1cncc(-c2nn(C3CCCCO3)c3ccc(-c4cnc5n[nH]c(C(F)(F)F)c5c4)cc23)n1)C1CCNCC1
InChIInChI=1S/C33H36F3N9O3/c1-32(2,3)48-31(46)44(21-9-11-37-12-10-21)26-18-38-17-24(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)39-16-20/h7-8,14-18,21,27,37H,4-6,9-13H2,1-3H3,(H,39,41,42)
InChIKeyKPHKMZFYFHUFPQ-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-[6-[1-(oxan-2-yl)-5-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]indazol-3-yl]pyrazin-2-yl]-N-piperidin-4-ylcarbamate with MolForge

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Related Compounds

N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-(pyridin-3-ylmethyl)imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11238677
N-[1-[1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11250445
N-[1-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11250446
N-[1-[1-[(3,5-difluorophenyl)methyl]imidazol-2-yl]-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11411030
N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-(pyridin-4-ylmethyl)imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11478841
N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-[(2-methyl-4-pyridinyl)methyl]imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11478962
methyl 4-(4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(4-(3-pyridin-3-ylureido)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 25261555
methyl 4-(4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(4-(3-pyridin-3-ylureido)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 45482923
N-[1-[1-[(3-fluorophenyl)methyl]-5-methylimidazol-2-yl]-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 72190778
N-[1-[1-[(2-fluorophenyl)methyl]imidazol-2-yl]-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11169408
N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11456078
Ethyl 3-{2-pyridin-4-yl-3-[7-(trifluoromethyl)-1h-indazol-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl}-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 44227056

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[1-(oxan-2-yl)-5-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]indazol-3-yl]pyrazin-2-yl]-N-piperidin-4-ylcarbamate?
The IUPAC name of tert-butyl N-[6-[1-(oxan-2-yl)-5-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]indazol-3-yl]pyrazin-2-yl]-N-piperidin-4-ylcarbamate (CID 123811301) is tert-butyl N-[6-[1-(oxan-2-yl)-5-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]indazol-3-yl]pyrazin-2-yl]-N-piperidin-4-ylcarbamate.
What is the SMILES notation for tert-butyl N-[6-[1-(oxan-2-yl)-5-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]indazol-3-yl]pyrazin-2-yl]-N-piperidin-4-ylcarbamate?
The canonical SMILES for tert-butyl N-[6-[1-(oxan-2-yl)-5-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]indazol-3-yl]pyrazin-2-yl]-N-piperidin-4-ylcarbamate is CC(C)(C)OC(=O)N(c1cncc(-c2nn(C3CCCCO3)c3ccc(-c4cnc5n[nH]c(C(F)(F)F)c5c4)cc23)n1)C1CCNCC1.
What is the InChIKey of tert-butyl N-[6-[1-(oxan-2-yl)-5-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]indazol-3-yl]pyrazin-2-yl]-N-piperidin-4-ylcarbamate?
The InChIKey is KPHKMZFYFHUFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N9O3/c1-32(2,3)48-31(46)44(21-9-11-37-12-10-21)26-18-38-17-24(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)39-16-20/h7-8,14-18,21,27,37H,4-6,9-13H2,1-3H3,(H,39,41,42).
What are the key properties of tert-butyl N-[6-[1-(oxan-2-yl)-5-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]indazol-3-yl]pyrazin-2-yl]-N-piperidin-4-ylcarbamate?
tert-butyl N-[6-[1-(oxan-2-yl)-5-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]indazol-3-yl]pyrazin-2-yl]-N-piperidin-4-ylcarbamate 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-[6-[1-(oxan-2-yl)-5-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]indazol-3-yl]pyrazin-2-yl]-N-piperidin-4-ylcarbamate is sourced from PubChem (CID 123811301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).