tert-butyl N-[3,3-difluoro-1-[[[2-[2'-oxo-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-indole]-1'-yl]acetyl]amino]methyl]cyclobutyl]carbamate

C31H36F2N6O5 — CID 176975078

IUPACtert-butyl N-[3,3-difluoro-1-[[[2-[2'-oxo-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-indole]-1'-yl]acetyl]amino]methyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(CNC(=O)CN2C(=O)C3(CCC(Oc4cnc5[nH]ncc5c4)CC3)c3ccccc32)CC(F)(F)C1
InChIInChI=1S/C31H36F2N6O5/c1-28(2,3)44-27(42)37-29(16-31(32,33)17-29)18-35-24(40)15-39-23-7-5-4-6-22(23)30(26(39)41)10-8-20(9-11-30)43-21-12-19-13-36-38-25(19)34-14-21/h4-7,12-14,20H,8-11,15-18H2,1-3H3,(H,35,40)(H,37,42)(H,34,36,38)
InChIKeyDUQAZWRKKLSODV-UHFFFAOYSA-N
MW610.66 g/mol
LogP4.37
Rot. Bonds7

About tert-butyl N-[3,3-difluoro-1-[[[2-[2'-oxo-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-indole]-1'-yl]acetyl]amino]methyl]cyclobutyl]carbamate

tert-butyl N-[3,3-difluoro-1-[[[2-[2'-oxo-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-indole]-1'-yl]acetyl]amino]methyl]cyclobutyl]carbamate (PubChem CID 176975078) has the molecular formula C31H36F2N6O5 and a molecular weight of 610.66 g/mol. Its IUPAC name is tert-butyl N-[3,3-difluoro-1-[[[2-[2'-oxo-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-indole]-1'-yl]acetyl]amino]methyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3,3-difluoro-1-[[[2-[2'-oxo-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-indole]-1'-yl]acetyl]amino]methyl]cyclobutyl]carbamate
PubChem CID176975078
Molecular FormulaC31H36F2N6O5
Molecular Weight610.66 g/mol
Exact Mass610.27
IUPAC Nametert-butyl N-[3,3-difluoro-1-[[[2-[2'-oxo-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-indole]-1'-yl]acetyl]amino]methyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(CNC(=O)CN2C(=O)C3(CCC(Oc4cnc5[nH]ncc5c4)CC3)c3ccccc32)CC(F)(F)C1
InChIInChI=1S/C31H36F2N6O5/c1-28(2,3)44-27(42)37-29(16-31(32,33)17-29)18-35-24(40)15-39-23-7-5-4-6-22(23)30(26(39)41)10-8-20(9-11-30)43-21-12-19-13-36-38-25(19)34-14-21/h4-7,12-14,20H,8-11,15-18H2,1-3H3,(H,35,40)(H,37,42)(H,34,36,38)
InChIKeyDUQAZWRKKLSODV-UHFFFAOYSA-N
XLogP4.37
TPSA138.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.66
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[3,3-difluoro-1-[[[2-[2'-oxo-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-indole]-1'-yl]acetyl]amino]methyl]cyclobutyl]carbamate with MolForge

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Related Compounds

1'-[2-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-2-oxoethyl]-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-indole]-2'-one
CID 176975603
4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)-1'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]spiro[cyclohexane-1,3'-indole]-2'-one
CID 176975509
5'-chloro-1'-[2-[(2S)-2-(1,1-difluoroethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-pyrrolo[3,2-b]pyridine]-2'-one
CID 176975188
2-[4'-bromo-4-(1H-indazol-5-yloxy)-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 176975407
N-[(1-hydroxycyclobutyl)methyl]-2-[2-oxo-3-[3-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)hexyl]-3H-indol-1-yl]acetamide
CID 176975064
2-[(3S)-3-methyl-2-oxo-3-[3-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)pentyl]indol-1-yl]-N-(3-oxabicyclo[3.1.0]hexan-6-yl)acetamide
CID 176975275
tert-butyl 2-[2-oxo-1'-(2,2,2-trifluoroethyl)spiro[indole-3,4'-piperidine]-1-yl]acetate
CID 18449412
tert-butyl 2-oxospiro[indole-3,4'-piperidine]-1-carboxylate
CID 69184428
N-methyl-2-[2'-oxo-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)spiro[cyclobutane-1,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 176975260
tert-butyl N-[3,3-difluoro-1-(methylaminomethyl)cyclobutyl]carbamate
CID 151052827
tert-butyl N-[3-(5'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)propyl]carbamate
CID 171828857
tert-butyl N-[[1-[[4-(3-amino-1H-pyrazol-5-yl)-1,5-naphthyridin-3-yl]oxymethyl]-3,3-difluorocyclobutyl]methyl]carbamate
CID 177118408

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3,3-difluoro-1-[[[2-[2'-oxo-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-indole]-1'-yl]acetyl]amino]methyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[3,3-difluoro-1-[[[2-[2'-oxo-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-indole]-1'-yl]acetyl]amino]methyl]cyclobutyl]carbamate (CID 176975078) is tert-butyl N-[3,3-difluoro-1-[[[2-[2'-oxo-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-indole]-1'-yl]acetyl]amino]methyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3,3-difluoro-1-[[[2-[2'-oxo-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-indole]-1'-yl]acetyl]amino]methyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[3,3-difluoro-1-[[[2-[2'-oxo-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-indole]-1'-yl]acetyl]amino]methyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(CNC(=O)CN2C(=O)C3(CCC(Oc4cnc5[nH]ncc5c4)CC3)c3ccccc32)CC(F)(F)C1.
What is the InChIKey of tert-butyl N-[3,3-difluoro-1-[[[2-[2'-oxo-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-indole]-1'-yl]acetyl]amino]methyl]cyclobutyl]carbamate?
The InChIKey is DUQAZWRKKLSODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N6O5/c1-28(2,3)44-27(42)37-29(16-31(32,33)17-29)18-35-24(40)15-39-23-7-5-4-6-22(23)30(26(39)41)10-8-20(9-11-30)43-21-12-19-13-36-38-25(19)34-14-21/h4-7,12-14,20H,8-11,15-18H2,1-3H3,(H,35,40)(H,37,42)(H,34,36,38).
What are the key properties of tert-butyl N-[3,3-difluoro-1-[[[2-[2'-oxo-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-indole]-1'-yl]acetyl]amino]methyl]cyclobutyl]carbamate?
tert-butyl N-[3,3-difluoro-1-[[[2-[2'-oxo-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-indole]-1'-yl]acetyl]amino]methyl]cyclobutyl]carbamate has a molecular weight of 610.66 g/mol, XLogP of 4.37, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3,3-difluoro-1-[[[2-[2'-oxo-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-indole]-1'-yl]acetyl]amino]methyl]cyclobutyl]carbamate is sourced from PubChem (CID 176975078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).