N-[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chlorophenyl]-4-methoxy-5-[[3-(methoxymethyl)azetidin-1-yl]methyl]pyridine-2-carboxamide

C38H43Cl2N7O5 — CID 171490002

IUPACN-[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chlorophenyl]-4-methoxy-5-[[3-(methoxymethyl)azetidin-1-yl]methyl]pyridine-2-carboxamide
SMILESCOCC1CN(Cc2cnc(C(=O)Nc3cccc(-c4nccc(-c5ccc(CNC6CCN(C(C)=O)CC6)c(OC)n5)c4Cl)c3Cl)cc2OC)C1
InChIInChI=1S/C38H43Cl2N7O5/c1-23(48)47-14-11-27(12-15-47)42-17-25-8-9-30(45-38(25)52-4)28-10-13-41-36(35(28)40)29-6-5-7-31(34(29)39)44-37(49)32-16-33(51-3)26(18-43-32)21-46-19-24(20-46)22-50-2/h5-10,13,16,18,24,27,42H,11-12,14-15,17,19-22H2,1-4H3,(H,44,49)
InChIKeyAFVYTRUMVVKGEX-UHFFFAOYSA-N
MW748.71 g/mol
LogP5.96
Rot. Bonds13

About N-[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chlorophenyl]-4-methoxy-5-[[3-(methoxymethyl)azetidin-1-yl]methyl]pyridine-2-carboxamide

N-[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chlorophenyl]-4-methoxy-5-[[3-(methoxymethyl)azetidin-1-yl]methyl]pyridine-2-carboxamide (PubChem CID 171490002) has the molecular formula C38H43Cl2N7O5 and a molecular weight of 748.71 g/mol. Its IUPAC name is N-[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chlorophenyl]-4-methoxy-5-[[3-(methoxymethyl)azetidin-1-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chlorophenyl]-4-methoxy-5-[[3-(methoxymethyl)azetidin-1-yl]methyl]pyridine-2-carboxamide
PubChem CID171490002
Molecular FormulaC38H43Cl2N7O5
Molecular Weight748.71 g/mol
Exact Mass747.27
IUPAC NameN-[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chlorophenyl]-4-methoxy-5-[[3-(methoxymethyl)azetidin-1-yl]methyl]pyridine-2-carboxamide
SMILESCOCC1CN(Cc2cnc(C(=O)Nc3cccc(-c4nccc(-c5ccc(CNC6CCN(C(C)=O)CC6)c(OC)n5)c4Cl)c3Cl)cc2OC)C1
InChIInChI=1S/C38H43Cl2N7O5/c1-23(48)47-14-11-27(12-15-47)42-17-25-8-9-30(45-38(25)52-4)28-10-13-41-36(35(28)40)29-6-5-7-31(34(29)39)44-37(49)32-16-33(51-3)26(18-43-32)21-46-19-24(20-46)22-50-2/h5-10,13,16,18,24,27,42H,11-12,14-15,17,19-22H2,1-4H3,(H,44,49)
InChIKeyAFVYTRUMVVKGEX-UHFFFAOYSA-N
XLogP5.96
TPSA131.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.71
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chlorophenyl]-4-methoxy-5-[[3-(methoxymethyl)azetidin-1-yl]methyl]pyridine-2-carboxamide with MolForge

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Related Compounds

N-[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chlorophenyl]-5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-4-methoxypyridine-2-carboxamide
CID 171489840
N-[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chlorophenyl]-5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carboxamide
CID 171490410
1-[[6-[[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chlorophenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid
CID 171490023
4-[[(1-acetylpiperidin-4-yl)amino]methyl]-N-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]-5-methoxypyridine-2-carboxamide
CID 171489718
N-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]-5-[(3-hydroxyazetidin-1-yl)methyl]-4-methoxypyridine-2-carboxamide
CID 171490236
5-[[(1-acetylpiperidin-4-yl)amino]methyl]-N-[3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide
CID 171489590
N-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]-4-methoxy-5-[(3-methoxyazetidin-1-yl)methyl]pyridine-2-carboxamide
CID 171489820
1-[4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone
CID 171815456
1-[(3S)-3-[[4-[4-[3-[5-[[[(3R)-1-acetylpyrrolidin-3-yl]amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]pyrrolidin-1-yl]ethanone
CID 170696313
1-[(3R)-3-[[4-[4-[3-[5-[[[(3S)-1-acetylpyrrolidin-3-yl]amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]pyrrolidin-1-yl]ethanone
CID 170697506
2-[1-[[6-[2-[3-[[5-(1-acetylpiperidin-4-yl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid
CID 174204161
N-[3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carboxamide
CID 171490418

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chlorophenyl]-4-methoxy-5-[[3-(methoxymethyl)azetidin-1-yl]methyl]pyridine-2-carboxamide?
The IUPAC name of N-[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chlorophenyl]-4-methoxy-5-[[3-(methoxymethyl)azetidin-1-yl]methyl]pyridine-2-carboxamide (CID 171490002) is N-[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chlorophenyl]-4-methoxy-5-[[3-(methoxymethyl)azetidin-1-yl]methyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chlorophenyl]-4-methoxy-5-[[3-(methoxymethyl)azetidin-1-yl]methyl]pyridine-2-carboxamide?
The canonical SMILES for N-[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chlorophenyl]-4-methoxy-5-[[3-(methoxymethyl)azetidin-1-yl]methyl]pyridine-2-carboxamide is COCC1CN(Cc2cnc(C(=O)Nc3cccc(-c4nccc(-c5ccc(CNC6CCN(C(C)=O)CC6)c(OC)n5)c4Cl)c3Cl)cc2OC)C1.
What is the InChIKey of N-[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chlorophenyl]-4-methoxy-5-[[3-(methoxymethyl)azetidin-1-yl]methyl]pyridine-2-carboxamide?
The InChIKey is AFVYTRUMVVKGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43Cl2N7O5/c1-23(48)47-14-11-27(12-15-47)42-17-25-8-9-30(45-38(25)52-4)28-10-13-41-36(35(28)40)29-6-5-7-31(34(29)39)44-37(49)32-16-33(51-3)26(18-43-32)21-46-19-24(20-46)22-50-2/h5-10,13,16,18,24,27,42H,11-12,14-15,17,19-22H2,1-4H3,(H,44,49).
What are the key properties of N-[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chlorophenyl]-4-methoxy-5-[[3-(methoxymethyl)azetidin-1-yl]methyl]pyridine-2-carboxamide?
N-[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chlorophenyl]-4-methoxy-5-[[3-(methoxymethyl)azetidin-1-yl]methyl]pyridine-2-carboxamide has a molecular weight of 748.71 g/mol, XLogP of 5.96, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chlorophenyl]-4-methoxy-5-[[3-(methoxymethyl)azetidin-1-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 171490002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).