4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[1-(2-fluoropiperidin-1-yl)ethyl]-2-methoxybenzamide

C43H50FN7O7S — CID 121268704

IUPAC4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[1-(2-fluoropiperidin-1-yl)ethyl]-2-methoxybenzamide
SMILESCOc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)ccc1C(=O)NC(C)N1CCCCC1F
InChIInChI=1S/C43H50FN7O7S/c1-26(51-21-11-10-14-38(51)44)46-41(52)32-16-15-28(24-37(32)56-5)47-39-25-29(19-20-45-39)58-36-18-17-33(30-12-8-9-13-31(30)36)48-42(53)49-34-22-27(43(2,3)4)23-35(40(34)57-6)50-59(7,54)55/h8-9,12-13,15-20,22-26,38,50H,10-11,14,21H2,1-7H3,(H,45,47)(H,46,52)(H2,48,49,53)
InChIKeyUOTNJGFTOYJGGZ-UHFFFAOYSA-N
MW827.98 g/mol
LogP8.96
Rot. Bonds13

About 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[1-(2-fluoropiperidin-1-yl)ethyl]-2-methoxybenzamide

4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[1-(2-fluoropiperidin-1-yl)ethyl]-2-methoxybenzamide (PubChem CID 121268704) has the molecular formula C43H50FN7O7S and a molecular weight of 827.98 g/mol. Its IUPAC name is 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[1-(2-fluoropiperidin-1-yl)ethyl]-2-methoxybenzamide.

Molecular Properties

Compound Name4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[1-(2-fluoropiperidin-1-yl)ethyl]-2-methoxybenzamide
PubChem CID121268704
Molecular FormulaC43H50FN7O7S
Molecular Weight827.98 g/mol
Exact Mass827.35
IUPAC Name4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[1-(2-fluoropiperidin-1-yl)ethyl]-2-methoxybenzamide
SMILESCOc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)ccc1C(=O)NC(C)N1CCCCC1F
InChIInChI=1S/C43H50FN7O7S/c1-26(51-21-11-10-14-38(51)44)46-41(52)32-16-15-28(24-37(32)56-5)47-39-25-29(19-20-45-39)58-36-18-17-33(30-12-8-9-13-31(30)36)48-42(53)49-34-22-27(43(2,3)4)23-35(40(34)57-6)50-59(7,54)55/h8-9,12-13,15-20,22-26,38,50H,10-11,14,21H2,1-7H3,(H,45,47)(H,46,52)(H2,48,49,53)
InChIKeyUOTNJGFTOYJGGZ-UHFFFAOYSA-N
XLogP8.96
TPSA172.25 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.98
LogP ≤ 58.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[1-(2-fluoropiperidin-1-yl)ethyl]-2-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[1-(2-fluoropiperidin-1-yl)ethyl]-2-methoxybenzamide?
The IUPAC name of 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[1-(2-fluoropiperidin-1-yl)ethyl]-2-methoxybenzamide (CID 121268704) is 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[1-(2-fluoropiperidin-1-yl)ethyl]-2-methoxybenzamide.
What is the SMILES notation for 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[1-(2-fluoropiperidin-1-yl)ethyl]-2-methoxybenzamide?
The canonical SMILES for 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[1-(2-fluoropiperidin-1-yl)ethyl]-2-methoxybenzamide is COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)ccc1C(=O)NC(C)N1CCCCC1F.
What is the InChIKey of 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[1-(2-fluoropiperidin-1-yl)ethyl]-2-methoxybenzamide?
The InChIKey is UOTNJGFTOYJGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50FN7O7S/c1-26(51-21-11-10-14-38(51)44)46-41(52)32-16-15-28(24-37(32)56-5)47-39-25-29(19-20-45-39)58-36-18-17-33(30-12-8-9-13-31(30)36)48-42(53)49-34-22-27(43(2,3)4)23-35(40(34)57-6)50-59(7,54)55/h8-9,12-13,15-20,22-26,38,50H,10-11,14,21H2,1-7H3,(H,45,47)(H,46,52)(H2,48,49,53).
What are the key properties of 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[1-(2-fluoropiperidin-1-yl)ethyl]-2-methoxybenzamide?
4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[1-(2-fluoropiperidin-1-yl)ethyl]-2-methoxybenzamide has a molecular weight of 827.98 g/mol, XLogP of 8.96, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[1-(2-fluoropiperidin-1-yl)ethyl]-2-methoxybenzamide is sourced from PubChem (CID 121268704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).