tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate

C37H37F3N6O5 — CID 118623848

IUPACtert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate
SMILESCOc1ccc(Cn2nc(C3CCCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)ccnc32)cc1
InChIInChI=1S/C37H37F3N6O5/c1-36(2,3)51-35(48)45-19-5-6-25(22-45)32-31-29(16-18-42-33(31)46(44-32)21-23-7-11-27(49-4)12-8-23)50-28-13-9-24(10-14-28)34(47)43-30-20-26(15-17-41-30)37(38,39)40/h7-18,20,25H,5-6,19,21-22H2,1-4H3,(H,41,43,47)
InChIKeyIGZWVMFLOSLPIT-UHFFFAOYSA-N
MW702.73 g/mol
LogP8.06
Rot. Bonds8

About tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate

tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate (PubChem CID 118623848) has the molecular formula C37H37F3N6O5 and a molecular weight of 702.73 g/mol. Its IUPAC name is tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate
PubChem CID118623848
Molecular FormulaC37H37F3N6O5
Molecular Weight702.73 g/mol
Exact Mass702.28
IUPAC Nametert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate
SMILESCOc1ccc(Cn2nc(C3CCCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)ccnc32)cc1
InChIInChI=1S/C37H37F3N6O5/c1-36(2,3)51-35(48)45-19-5-6-25(22-45)32-31-29(16-18-42-33(31)46(44-32)21-23-7-11-27(49-4)12-8-23)50-28-13-9-24(10-14-28)34(47)43-30-20-26(15-17-41-30)37(38,39)40/h7-18,20,25H,5-6,19,21-22H2,1-4H3,(H,41,43,47)
InChIKeyIGZWVMFLOSLPIT-UHFFFAOYSA-N
XLogP8.06
TPSA120.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.73
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate (CID 118623848) is tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate is COc1ccc(Cn2nc(C3CCCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)ccnc32)cc1.
What is the InChIKey of tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate?
The InChIKey is IGZWVMFLOSLPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F3N6O5/c1-36(2,3)51-35(48)45-19-5-6-25(22-45)32-31-29(16-18-42-33(31)46(44-32)21-23-7-11-27(49-4)12-8-23)50-28-13-9-24(10-14-28)34(47)43-30-20-26(15-17-41-30)37(38,39)40/h7-18,20,25H,5-6,19,21-22H2,1-4H3,(H,41,43,47).
What are the key properties of tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate?
tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate has a molecular weight of 702.73 g/mol, XLogP of 8.06, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 118623848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).