tert-butyl N-[2,2-difluoro-2-[6-[[6-methyl-5-[7-(methylamino)-1,6-naphthyridin-3-yl]-3-pyridinyl]carbamoyl]-2-pyridinyl]ethyl]-N-methylcarbamate

C29H31F2N7O3 — CID 167511789

IUPACtert-butyl N-[2,2-difluoro-2-[6-[[6-methyl-5-[7-(methylamino)-1,6-naphthyridin-3-yl]-3-pyridinyl]carbamoyl]-2-pyridinyl]ethyl]-N-methylcarbamate
SMILESCNc1cc2ncc(-c3cc(NC(=O)c4cccc(C(F)(F)CN(C)C(=O)OC(C)(C)C)n4)cnc3C)cc2cn1
InChIInChI=1S/C29H31F2N7O3/c1-17-21(18-10-19-14-35-25(32-5)12-23(19)34-13-18)11-20(15-33-17)36-26(39)22-8-7-9-24(37-22)29(30,31)16-38(6)27(40)41-28(2,3)4/h7-15H,16H2,1-6H3,(H,32,35)(H,36,39)
InChIKeyORSNSPAUURSERB-UHFFFAOYSA-N
MW563.61 g/mol
LogP5.65
Rot. Bonds7

About tert-butyl N-[2,2-difluoro-2-[6-[[6-methyl-5-[7-(methylamino)-1,6-naphthyridin-3-yl]-3-pyridinyl]carbamoyl]-2-pyridinyl]ethyl]-N-methylcarbamate

tert-butyl N-[2,2-difluoro-2-[6-[[6-methyl-5-[7-(methylamino)-1,6-naphthyridin-3-yl]-3-pyridinyl]carbamoyl]-2-pyridinyl]ethyl]-N-methylcarbamate (PubChem CID 167511789) has the molecular formula C29H31F2N7O3 and a molecular weight of 563.61 g/mol. Its IUPAC name is tert-butyl N-[2,2-difluoro-2-[6-[[6-methyl-5-[7-(methylamino)-1,6-naphthyridin-3-yl]-3-pyridinyl]carbamoyl]-2-pyridinyl]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2,2-difluoro-2-[6-[[6-methyl-5-[7-(methylamino)-1,6-naphthyridin-3-yl]-3-pyridinyl]carbamoyl]-2-pyridinyl]ethyl]-N-methylcarbamate
PubChem CID167511789
Molecular FormulaC29H31F2N7O3
Molecular Weight563.61 g/mol
Exact Mass563.25
IUPAC Nametert-butyl N-[2,2-difluoro-2-[6-[[6-methyl-5-[7-(methylamino)-1,6-naphthyridin-3-yl]-3-pyridinyl]carbamoyl]-2-pyridinyl]ethyl]-N-methylcarbamate
SMILESCNc1cc2ncc(-c3cc(NC(=O)c4cccc(C(F)(F)CN(C)C(=O)OC(C)(C)C)n4)cnc3C)cc2cn1
InChIInChI=1S/C29H31F2N7O3/c1-17-21(18-10-19-14-35-25(32-5)12-23(19)34-13-18)11-20(15-33-17)36-26(39)22-8-7-9-24(37-22)29(30,31)16-38(6)27(40)41-28(2,3)4/h7-15H,16H2,1-6H3,(H,32,35)(H,36,39)
InChIKeyORSNSPAUURSERB-UHFFFAOYSA-N
XLogP5.65
TPSA122.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.61
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[2,2-difluoro-2-[6-[[6-methyl-5-[7-(methylamino)-1,6-naphthyridin-3-yl]-3-pyridinyl]carbamoyl]-2-pyridinyl]ethyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,2-difluoro-2-[6-[[6-methyl-5-[7-(methylamino)-1,6-naphthyridin-3-yl]-3-pyridinyl]carbamoyl]-2-pyridinyl]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2,2-difluoro-2-[6-[[6-methyl-5-[7-(methylamino)-1,6-naphthyridin-3-yl]-3-pyridinyl]carbamoyl]-2-pyridinyl]ethyl]-N-methylcarbamate (CID 167511789) is tert-butyl N-[2,2-difluoro-2-[6-[[6-methyl-5-[7-(methylamino)-1,6-naphthyridin-3-yl]-3-pyridinyl]carbamoyl]-2-pyridinyl]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2,2-difluoro-2-[6-[[6-methyl-5-[7-(methylamino)-1,6-naphthyridin-3-yl]-3-pyridinyl]carbamoyl]-2-pyridinyl]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2,2-difluoro-2-[6-[[6-methyl-5-[7-(methylamino)-1,6-naphthyridin-3-yl]-3-pyridinyl]carbamoyl]-2-pyridinyl]ethyl]-N-methylcarbamate is CNc1cc2ncc(-c3cc(NC(=O)c4cccc(C(F)(F)CN(C)C(=O)OC(C)(C)C)n4)cnc3C)cc2cn1.
What is the InChIKey of tert-butyl N-[2,2-difluoro-2-[6-[[6-methyl-5-[7-(methylamino)-1,6-naphthyridin-3-yl]-3-pyridinyl]carbamoyl]-2-pyridinyl]ethyl]-N-methylcarbamate?
The InChIKey is ORSNSPAUURSERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N7O3/c1-17-21(18-10-19-14-35-25(32-5)12-23(19)34-13-18)11-20(15-33-17)36-26(39)22-8-7-9-24(37-22)29(30,31)16-38(6)27(40)41-28(2,3)4/h7-15H,16H2,1-6H3,(H,32,35)(H,36,39).
What are the key properties of tert-butyl N-[2,2-difluoro-2-[6-[[6-methyl-5-[7-(methylamino)-1,6-naphthyridin-3-yl]-3-pyridinyl]carbamoyl]-2-pyridinyl]ethyl]-N-methylcarbamate?
tert-butyl N-[2,2-difluoro-2-[6-[[6-methyl-5-[7-(methylamino)-1,6-naphthyridin-3-yl]-3-pyridinyl]carbamoyl]-2-pyridinyl]ethyl]-N-methylcarbamate has a molecular weight of 563.61 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2,2-difluoro-2-[6-[[6-methyl-5-[7-(methylamino)-1,6-naphthyridin-3-yl]-3-pyridinyl]carbamoyl]-2-pyridinyl]ethyl]-N-methylcarbamate is sourced from PubChem (CID 167511789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).