4-[[3-[2-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]acetyl]-5-(4-methylphenyl)-4-oxo-1-pyridinyl]methyl]oxane-4-carbonitrile

C44H43FN4O7 — CID 157307929

IUPAC4-[[3-[2-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]acetyl]-5-(4-methylphenyl)-4-oxo-1-pyridinyl]methyl]oxane-4-carbonitrile
SMILESCOc1cc(-c2cnc(N)c(-c3ccc(CC(=O)c4cn(CC5(C#N)CCOCC5)cc(-c5ccc(C)cc5)c4=O)cc3F)c2)ccc1OC[C@H]1COCCO1
InChIInChI=1S/C44H43FN4O7/c1-28-3-6-30(7-4-28)36-22-49(27-44(26-46)11-13-53-14-12-44)23-37(42(36)51)39(50)18-29-5-9-34(38(45)17-29)35-19-32(21-48-43(35)47)31-8-10-40(41(20-31)52-2)56-25-33-24-54-15-16-55-33/h3-10,17,19-23,33H,11-16,18,24-25,27H2,1-2H3,(H2,47,48)/t33-/m1/s1
InChIKeyBCRZPXCIGYTJAW-MGBGTMOVSA-N
MW758.85 g/mol
LogP6.82
Rot. Bonds12

About 4-[[3-[2-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]acetyl]-5-(4-methylphenyl)-4-oxo-1-pyridinyl]methyl]oxane-4-carbonitrile

4-[[3-[2-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]acetyl]-5-(4-methylphenyl)-4-oxo-1-pyridinyl]methyl]oxane-4-carbonitrile (PubChem CID 157307929) has the molecular formula C44H43FN4O7 and a molecular weight of 758.85 g/mol. Its IUPAC name is 4-[[3-[2-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]acetyl]-5-(4-methylphenyl)-4-oxo-1-pyridinyl]methyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[[3-[2-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]acetyl]-5-(4-methylphenyl)-4-oxo-1-pyridinyl]methyl]oxane-4-carbonitrile
PubChem CID157307929
Molecular FormulaC44H43FN4O7
Molecular Weight758.85 g/mol
Exact Mass758.31
IUPAC Name4-[[3-[2-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]acetyl]-5-(4-methylphenyl)-4-oxo-1-pyridinyl]methyl]oxane-4-carbonitrile
SMILESCOc1cc(-c2cnc(N)c(-c3ccc(CC(=O)c4cn(CC5(C#N)CCOCC5)cc(-c5ccc(C)cc5)c4=O)cc3F)c2)ccc1OC[C@H]1COCCO1
InChIInChI=1S/C44H43FN4O7/c1-28-3-6-30(7-4-28)36-22-49(27-44(26-46)11-13-53-14-12-44)23-37(42(36)51)39(50)18-29-5-9-34(38(45)17-29)35-19-32(21-48-43(35)47)31-8-10-40(41(20-31)52-2)56-25-33-24-54-15-16-55-33/h3-10,17,19-23,33H,11-16,18,24-25,27H2,1-2H3,(H2,47,48)/t33-/m1/s1
InChIKeyBCRZPXCIGYTJAW-MGBGTMOVSA-N
XLogP6.82
TPSA147.92 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.85
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-[[3-[2-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]acetyl]-5-(4-methylphenyl)-4-oxo-1-pyridinyl]methyl]oxane-4-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]acetyl]-1-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]pyridin-4-one
CID 158166502
3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one
CID 147745828
N-[6-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]pyridazin-3-yl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
CID 129135107
2-[4-[2-amino-5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]phenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
CID 175919992
3-[2-[6-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]pyridazin-3-yl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one
CID 157301275
3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-(4-bromophenyl)-1-(oxan-4-ylmethyl)pyridin-4-one
CID 157265802
N-[4-[2-amino-5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-hydroxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-methyl-2-pyridinyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
CID 118657286
3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-(5-methylthiophen-2-yl)-1-(oxan-4-ylmethyl)pyridin-4-one
CID 162066075
3-[2-[4-[2-amino-5-(2-methoxy-6-methyl-4-pyridinyl)-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one
CID 158805899
6-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-methyl-4-oxo-3H-pyridin-2-yl)-1-(oxan-4-ylmethyl)-4H-pyridine-3-carboxamide;phosphoric acid;hydrate
CID 175027973
3-[2-[6-[2-amino-5-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-3-pyridinyl]pyridazin-3-yl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one
CID 159941776
5-[6-amino-5-(4-amino-2-fluorophenyl)-3-pyridinyl]-2-[[(2R)-1,4-dioxan-2-yl]methoxy]phenol
CID 129135660

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]acetyl]-5-(4-methylphenyl)-4-oxo-1-pyridinyl]methyl]oxane-4-carbonitrile?
The IUPAC name of 4-[[3-[2-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]acetyl]-5-(4-methylphenyl)-4-oxo-1-pyridinyl]methyl]oxane-4-carbonitrile (CID 157307929) is 4-[[3-[2-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]acetyl]-5-(4-methylphenyl)-4-oxo-1-pyridinyl]methyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[[3-[2-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]acetyl]-5-(4-methylphenyl)-4-oxo-1-pyridinyl]methyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[[3-[2-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]acetyl]-5-(4-methylphenyl)-4-oxo-1-pyridinyl]methyl]oxane-4-carbonitrile is COc1cc(-c2cnc(N)c(-c3ccc(CC(=O)c4cn(CC5(C#N)CCOCC5)cc(-c5ccc(C)cc5)c4=O)cc3F)c2)ccc1OC[C@H]1COCCO1.
What is the InChIKey of 4-[[3-[2-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]acetyl]-5-(4-methylphenyl)-4-oxo-1-pyridinyl]methyl]oxane-4-carbonitrile?
The InChIKey is BCRZPXCIGYTJAW-MGBGTMOVSA-N. The full InChI is InChI=1S/C44H43FN4O7/c1-28-3-6-30(7-4-28)36-22-49(27-44(26-46)11-13-53-14-12-44)23-37(42(36)51)39(50)18-29-5-9-34(38(45)17-29)35-19-32(21-48-43(35)47)31-8-10-40(41(20-31)52-2)56-25-33-24-54-15-16-55-33/h3-10,17,19-23,33H,11-16,18,24-25,27H2,1-2H3,(H2,47,48)/t33-/m1/s1.
What are the key properties of 4-[[3-[2-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]acetyl]-5-(4-methylphenyl)-4-oxo-1-pyridinyl]methyl]oxane-4-carbonitrile?
4-[[3-[2-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]acetyl]-5-(4-methylphenyl)-4-oxo-1-pyridinyl]methyl]oxane-4-carbonitrile has a molecular weight of 758.85 g/mol, XLogP of 6.82, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]acetyl]-5-(4-methylphenyl)-4-oxo-1-pyridinyl]methyl]oxane-4-carbonitrile is sourced from PubChem (CID 157307929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).