N-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-bromo-2-pyridinyl)-1-[(4-cyanooxan-4-yl)methyl]-4-oxopyridine-3-carboxamide

C41H38BrFN6O7 — CID 129110677

IUPACN-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-bromo-2-pyridinyl)-1-[(4-cyanooxan-4-yl)methyl]-4-oxopyridine-3-carboxamide
SMILESCOc1cc(-c2cnc(N)c(-c3ccc(NC(=O)c4cn(CC5(C#N)CCOCC5)cc(-c5ccc(Br)cn5)c4=O)cc3F)c2)ccc1OC[C@H]1COCCO1
InChIInChI=1S/C41H38BrFN6O7/c1-52-37-15-25(2-7-36(37)56-22-29-21-54-12-13-55-29)26-14-31(39(45)47-17-26)30-5-4-28(16-34(30)43)48-40(51)33-20-49(24-41(23-44)8-10-53-11-9-41)19-32(38(33)50)35-6-3-27(42)18-46-35/h2-7,14-20,29H,8-13,21-22,24H2,1H3,(H2,45,47)(H,48,51)/t29-/m1/s1
InChIKeyYCXZBULDUGDETC-GDLZYMKVSA-N
MW825.69 g/mol
LogP6.50
Rot. Bonds11

About N-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-bromo-2-pyridinyl)-1-[(4-cyanooxan-4-yl)methyl]-4-oxopyridine-3-carboxamide

N-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-bromo-2-pyridinyl)-1-[(4-cyanooxan-4-yl)methyl]-4-oxopyridine-3-carboxamide (PubChem CID 129110677) has the molecular formula C41H38BrFN6O7 and a molecular weight of 825.69 g/mol. Its IUPAC name is N-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-bromo-2-pyridinyl)-1-[(4-cyanooxan-4-yl)methyl]-4-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-bromo-2-pyridinyl)-1-[(4-cyanooxan-4-yl)methyl]-4-oxopyridine-3-carboxamide
PubChem CID129110677
Molecular FormulaC41H38BrFN6O7
Molecular Weight825.69 g/mol
Exact Mass824.20
IUPAC NameN-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-bromo-2-pyridinyl)-1-[(4-cyanooxan-4-yl)methyl]-4-oxopyridine-3-carboxamide
SMILESCOc1cc(-c2cnc(N)c(-c3ccc(NC(=O)c4cn(CC5(C#N)CCOCC5)cc(-c5ccc(Br)cn5)c4=O)cc3F)c2)ccc1OC[C@H]1COCCO1
InChIInChI=1S/C41H38BrFN6O7/c1-52-37-15-25(2-7-36(37)56-22-29-21-54-12-13-55-29)26-14-31(39(45)47-17-26)30-5-4-28(16-34(30)43)48-40(51)33-20-49(24-41(23-44)8-10-53-11-9-41)19-32(38(33)50)35-6-3-27(42)18-46-35/h2-7,14-20,29H,8-13,21-22,24H2,1H3,(H2,45,47)(H,48,51)/t29-/m1/s1
InChIKeyYCXZBULDUGDETC-GDLZYMKVSA-N
XLogP6.50
TPSA172.84 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.69
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-bromo-2-pyridinyl)-1-[(4-cyanooxan-4-yl)methyl]-4-oxopyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-bromo-2-pyridinyl)-1-[(4-cyanooxan-4-yl)methyl]-4-oxopyridine-3-carboxamide?
The IUPAC name of N-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-bromo-2-pyridinyl)-1-[(4-cyanooxan-4-yl)methyl]-4-oxopyridine-3-carboxamide (CID 129110677) is N-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-bromo-2-pyridinyl)-1-[(4-cyanooxan-4-yl)methyl]-4-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-bromo-2-pyridinyl)-1-[(4-cyanooxan-4-yl)methyl]-4-oxopyridine-3-carboxamide?
The canonical SMILES for N-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-bromo-2-pyridinyl)-1-[(4-cyanooxan-4-yl)methyl]-4-oxopyridine-3-carboxamide is COc1cc(-c2cnc(N)c(-c3ccc(NC(=O)c4cn(CC5(C#N)CCOCC5)cc(-c5ccc(Br)cn5)c4=O)cc3F)c2)ccc1OC[C@H]1COCCO1.
What is the InChIKey of N-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-bromo-2-pyridinyl)-1-[(4-cyanooxan-4-yl)methyl]-4-oxopyridine-3-carboxamide?
The InChIKey is YCXZBULDUGDETC-GDLZYMKVSA-N. The full InChI is InChI=1S/C41H38BrFN6O7/c1-52-37-15-25(2-7-36(37)56-22-29-21-54-12-13-55-29)26-14-31(39(45)47-17-26)30-5-4-28(16-34(30)43)48-40(51)33-20-49(24-41(23-44)8-10-53-11-9-41)19-32(38(33)50)35-6-3-27(42)18-46-35/h2-7,14-20,29H,8-13,21-22,24H2,1H3,(H2,45,47)(H,48,51)/t29-/m1/s1.
What are the key properties of N-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-bromo-2-pyridinyl)-1-[(4-cyanooxan-4-yl)methyl]-4-oxopyridine-3-carboxamide?
N-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-bromo-2-pyridinyl)-1-[(4-cyanooxan-4-yl)methyl]-4-oxopyridine-3-carboxamide has a molecular weight of 825.69 g/mol, XLogP of 6.50, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-bromo-2-pyridinyl)-1-[(4-cyanooxan-4-yl)methyl]-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 129110677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).