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

C42H39F2N5O7 — CID 129135650

IUPACN-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-1-[(4-cyanooxan-4-yl)methyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide
SMILESCOc1cc(-c2cnc(N)c(-c3ccc(NC(=O)c4cn(CC5(C#N)CCOCC5)cc(-c5ccc(F)cc5)c4=O)cc3F)c2)ccc1OC[C@H]1COCCO1
InChIInChI=1S/C42H39F2N5O7/c1-52-38-17-27(4-9-37(38)56-23-31-22-54-14-15-55-31)28-16-33(40(46)47-19-28)32-8-7-30(18-36(32)44)48-41(51)35-21-49(25-42(24-45)10-12-53-13-11-42)20-34(39(35)50)26-2-5-29(43)6-3-26/h2-9,16-21,31H,10-15,22-23,25H2,1H3,(H2,46,47)(H,48,51)/t31-/m1/s1
InChIKeyAPAJJMXZKHLSSS-WJOKGBTCSA-N
MW763.80 g/mol
LogP6.48
Rot. Bonds11

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

N-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-1-[(4-cyanooxan-4-yl)methyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide (PubChem CID 129135650) has the molecular formula C42H39F2N5O7 and a molecular weight of 763.80 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]-1-[(4-cyanooxan-4-yl)methyl]-5-(4-fluorophenyl)-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]-1-[(4-cyanooxan-4-yl)methyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide
PubChem CID129135650
Molecular FormulaC42H39F2N5O7
Molecular Weight763.80 g/mol
Exact Mass763.28
IUPAC NameN-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-1-[(4-cyanooxan-4-yl)methyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide
SMILESCOc1cc(-c2cnc(N)c(-c3ccc(NC(=O)c4cn(CC5(C#N)CCOCC5)cc(-c5ccc(F)cc5)c4=O)cc3F)c2)ccc1OC[C@H]1COCCO1
InChIInChI=1S/C42H39F2N5O7/c1-52-38-17-27(4-9-37(38)56-23-31-22-54-14-15-55-31)28-16-33(40(46)47-19-28)32-8-7-30(18-36(32)44)48-41(51)35-21-49(25-42(24-45)10-12-53-13-11-42)20-34(39(35)50)26-2-5-29(43)6-3-26/h2-9,16-21,31H,10-15,22-23,25H2,1H3,(H2,46,47)(H,48,51)/t31-/m1/s1
InChIKeyAPAJJMXZKHLSSS-WJOKGBTCSA-N
XLogP6.48
TPSA159.95 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500763.80
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-1-[(4-cyanooxan-4-yl)methyl]-5-(4-fluorophenyl)-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]-1-[(4-cyanooxan-4-yl)methyl]-5-(4-fluorophenyl)-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]-1-[(4-cyanooxan-4-yl)methyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide (CID 129135650) is N-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-1-[(4-cyanooxan-4-yl)methyl]-5-(4-fluorophenyl)-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]-1-[(4-cyanooxan-4-yl)methyl]-5-(4-fluorophenyl)-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]-1-[(4-cyanooxan-4-yl)methyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide is COc1cc(-c2cnc(N)c(-c3ccc(NC(=O)c4cn(CC5(C#N)CCOCC5)cc(-c5ccc(F)cc5)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]-1-[(4-cyanooxan-4-yl)methyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide?
The InChIKey is APAJJMXZKHLSSS-WJOKGBTCSA-N. The full InChI is InChI=1S/C42H39F2N5O7/c1-52-38-17-27(4-9-37(38)56-23-31-22-54-14-15-55-31)28-16-33(40(46)47-19-28)32-8-7-30(18-36(32)44)48-41(51)35-21-49(25-42(24-45)10-12-53-13-11-42)20-34(39(35)50)26-2-5-29(43)6-3-26/h2-9,16-21,31H,10-15,22-23,25H2,1H3,(H2,46,47)(H,48,51)/t31-/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]-1-[(4-cyanooxan-4-yl)methyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide?
N-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-1-[(4-cyanooxan-4-yl)methyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide has a molecular weight of 763.80 g/mol, XLogP of 6.48, 11 rotatable bonds, 2 hydrogen bond donors, and 11 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]-1-[(4-cyanooxan-4-yl)methyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 129135650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).