tert-butyl N-[[4-chloro-1-[4-(1,1-difluoropropoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate

C21H23ClF2N4O3 — CID 168906350

IUPACtert-butyl N-[[4-chloro-1-[4-(1,1-difluoropropoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate
SMILESCCC(F)(F)Oc1ccc(-n2nc(CNC(=O)OC(C)(C)C)c3c(Cl)ccnc32)cc1
InChIInChI=1S/C21H23ClF2N4O3/c1-5-21(23,24)30-14-8-6-13(7-9-14)28-18-17(15(22)10-11-25-18)16(27-28)12-26-19(29)31-20(2,3)4/h6-11H,5,12H2,1-4H3,(H,26,29)
InChIKeyVYSQCLRIGNFVAV-UHFFFAOYSA-N
MW452.89 g/mol
LogP5.48
Rot. Bonds6

About tert-butyl N-[[4-chloro-1-[4-(1,1-difluoropropoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate

tert-butyl N-[[4-chloro-1-[4-(1,1-difluoropropoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate (PubChem CID 168906350) has the molecular formula C21H23ClF2N4O3 and a molecular weight of 452.89 g/mol. Its IUPAC name is tert-butyl N-[[4-chloro-1-[4-(1,1-difluoropropoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-chloro-1-[4-(1,1-difluoropropoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate
PubChem CID168906350
Molecular FormulaC21H23ClF2N4O3
Molecular Weight452.89 g/mol
Exact Mass452.14
IUPAC Nametert-butyl N-[[4-chloro-1-[4-(1,1-difluoropropoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate
SMILESCCC(F)(F)Oc1ccc(-n2nc(CNC(=O)OC(C)(C)C)c3c(Cl)ccnc32)cc1
InChIInChI=1S/C21H23ClF2N4O3/c1-5-21(23,24)30-14-8-6-13(7-9-14)28-18-17(15(22)10-11-25-18)16(27-28)12-26-19(29)31-20(2,3)4/h6-11H,5,12H2,1-4H3,(H,26,29)
InChIKeyVYSQCLRIGNFVAV-UHFFFAOYSA-N
XLogP5.48
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.89
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[4-chloro-1-[4-(1,1-difluoropropoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[4-(2-hydroxyethylamino)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate
CID 168825129
tert-butyl N-[[4-[(3-hydroxyazetidin-1-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate
CID 168825156
tert-butyl N-[[4-(3-methoxyazetidin-1-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate
CID 168824819
ethyl 1-[4-(difluoromethoxy)phenyl]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazolo[3,4-b]pyridine-4-carboxylate
CID 168824868
2-chloro-N-[[4-(hydroxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]prop-2-enamide
CID 168825165
tert-butyl N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate
CID 90404128
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CID 168825155
tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 63787638
tert-butyl N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamate
CID 155895576
tert-butyl N-[(7-chloroimidazo[1,5-a]pyridin-1-yl)methyl]carbamate
CID 139498962
tert-butyl N-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-chloro-1-[4-(1,1-difluoropropoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-chloro-1-[4-(1,1-difluoropropoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate (CID 168906350) is tert-butyl N-[[4-chloro-1-[4-(1,1-difluoropropoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-chloro-1-[4-(1,1-difluoropropoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-chloro-1-[4-(1,1-difluoropropoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate is CCC(F)(F)Oc1ccc(-n2nc(CNC(=O)OC(C)(C)C)c3c(Cl)ccnc32)cc1.
What is the InChIKey of tert-butyl N-[[4-chloro-1-[4-(1,1-difluoropropoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate?
The InChIKey is VYSQCLRIGNFVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF2N4O3/c1-5-21(23,24)30-14-8-6-13(7-9-14)28-18-17(15(22)10-11-25-18)16(27-28)12-26-19(29)31-20(2,3)4/h6-11H,5,12H2,1-4H3,(H,26,29).
What are the key properties of tert-butyl N-[[4-chloro-1-[4-(1,1-difluoropropoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate?
tert-butyl N-[[4-chloro-1-[4-(1,1-difluoropropoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate has a molecular weight of 452.89 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-chloro-1-[4-(1,1-difluoropropoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate is sourced from PubChem (CID 168906350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).