tert-butyl N-[1-[3-(3-chloro-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate

C30H34ClFN6O3 — CID 139527642

IUPACtert-butyl N-[1-[3-(3-chloro-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
SMILESCOc1ccc(Cn2nc(-c3cccc(Cl)c3F)c3ncc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)nc32)cc1
InChIInChI=1S/C30H34ClFN6O3/c1-29(2,3)41-28(39)35-30(4)13-15-37(16-14-30)23-17-33-26-25(21-7-6-8-22(31)24(21)32)36-38(27(26)34-23)18-19-9-11-20(40-5)12-10-19/h6-12,17H,13-16,18H2,1-5H3,(H,35,39)
InChIKeyRMLSSOWJKPLCRH-UHFFFAOYSA-N
MW581.09 g/mol
LogP6.23
Rot. Bonds6

About tert-butyl N-[1-[3-(3-chloro-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate

tert-butyl N-[1-[3-(3-chloro-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate (PubChem CID 139527642) has the molecular formula C30H34ClFN6O3 and a molecular weight of 581.09 g/mol. Its IUPAC name is tert-butyl N-[1-[3-(3-chloro-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-(3-chloro-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
PubChem CID139527642
Molecular FormulaC30H34ClFN6O3
Molecular Weight581.09 g/mol
Exact Mass580.24
IUPAC Nametert-butyl N-[1-[3-(3-chloro-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
SMILESCOc1ccc(Cn2nc(-c3cccc(Cl)c3F)c3ncc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)nc32)cc1
InChIInChI=1S/C30H34ClFN6O3/c1-29(2,3)41-28(39)35-30(4)13-15-37(16-14-30)23-17-33-26-25(21-7-6-8-22(31)24(21)32)36-38(27(26)34-23)18-19-9-11-20(40-5)12-10-19/h6-12,17H,13-16,18H2,1-5H3,(H,35,39)
InChIKeyRMLSSOWJKPLCRH-UHFFFAOYSA-N
XLogP6.23
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.09
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[1-[3-(3-chloro-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-(3-chloro-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-(3-chloro-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate (CID 139527642) is tert-butyl N-[1-[3-(3-chloro-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-(3-chloro-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-(3-chloro-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate is COc1ccc(Cn2nc(-c3cccc(Cl)c3F)c3ncc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)nc32)cc1.
What is the InChIKey of tert-butyl N-[1-[3-(3-chloro-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate?
The InChIKey is RMLSSOWJKPLCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClFN6O3/c1-29(2,3)41-28(39)35-30(4)13-15-37(16-14-30)23-17-33-26-25(21-7-6-8-22(31)24(21)32)36-38(27(26)34-23)18-19-9-11-20(40-5)12-10-19/h6-12,17H,13-16,18H2,1-5H3,(H,35,39).
What are the key properties of tert-butyl N-[1-[3-(3-chloro-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate?
tert-butyl N-[1-[3-(3-chloro-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate has a molecular weight of 581.09 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-(3-chloro-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 139527642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).