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

C37H41Cl2N7O5 — CID 171489840

IUPACN-[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
SMILESCOc1cc(C(=O)Nc2cccc(-c3nccc(-c4ccc(CNC5CCN(C(C)=O)CC5)c(OC)n4)c3Cl)c2Cl)ncc1CN1CC(CO)C1
InChIInChI=1S/C37H41Cl2N7O5/c1-22(48)46-13-10-26(11-14-46)41-16-24-7-8-29(44-37(24)51-3)27-9-12-40-35(34(27)39)28-5-4-6-30(33(28)38)43-36(49)31-15-32(50-2)25(17-42-31)20-45-18-23(19-45)21-47/h4-9,12,15,17,23,26,41,47H,10-11,13-14,16,18-21H2,1-3H3,(H,43,49)
InChIKeyWMXZFMZLNPTZQU-UHFFFAOYSA-N
MW734.69 g/mol
LogP5.31
Rot. Bonds12

About 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

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 (PubChem CID 171489840) has the molecular formula C37H41Cl2N7O5 and a molecular weight of 734.69 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]-5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-4-methoxypyridine-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]-5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-4-methoxypyridine-2-carboxamide
PubChem CID171489840
Molecular FormulaC37H41Cl2N7O5
Molecular Weight734.69 g/mol
Exact Mass733.25
IUPAC NameN-[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
SMILESCOc1cc(C(=O)Nc2cccc(-c3nccc(-c4ccc(CNC5CCN(C(C)=O)CC5)c(OC)n4)c3Cl)c2Cl)ncc1CN1CC(CO)C1
InChIInChI=1S/C37H41Cl2N7O5/c1-22(48)46-13-10-26(11-14-46)41-16-24-7-8-29(44-37(24)51-3)27-9-12-40-35(34(27)39)28-5-4-6-30(33(28)38)43-36(49)31-15-32(50-2)25(17-42-31)20-45-18-23(19-45)21-47/h4-9,12,15,17,23,26,41,47H,10-11,13-14,16,18-21H2,1-3H3,(H,43,49)
InChIKeyWMXZFMZLNPTZQU-UHFFFAOYSA-N
XLogP5.31
TPSA142.04 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.69
LogP ≤ 55.31
H-Bond Donors ≤ 53
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]-5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-4-methoxypyridine-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]-4-methoxy-5-[[3-(methoxymethyl)azetidin-1-yl]methyl]pyridine-2-carboxamide
CID 171490002
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-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]-4-methoxy-5-[(3-methoxyazetidin-1-yl)methyl]pyridine-2-carboxamide
CID 171489820
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
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]-5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-4-methoxypyridine-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]-5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-4-methoxypyridine-2-carboxamide (CID 171489840) is 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.
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]-5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-4-methoxypyridine-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]-5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-4-methoxypyridine-2-carboxamide is COc1cc(C(=O)Nc2cccc(-c3nccc(-c4ccc(CNC5CCN(C(C)=O)CC5)c(OC)n4)c3Cl)c2Cl)ncc1CN1CC(CO)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]-5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-4-methoxypyridine-2-carboxamide?
The InChIKey is WMXZFMZLNPTZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41Cl2N7O5/c1-22(48)46-13-10-26(11-14-46)41-16-24-7-8-29(44-37(24)51-3)27-9-12-40-35(34(27)39)28-5-4-6-30(33(28)38)43-36(49)31-15-32(50-2)25(17-42-31)20-45-18-23(19-45)21-47/h4-9,12,15,17,23,26,41,47H,10-11,13-14,16,18-21H2,1-3H3,(H,43,49).
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]-5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-4-methoxypyridine-2-carboxamide?
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 has a molecular weight of 734.69 g/mol, XLogP of 5.31, 12 rotatable bonds, 3 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]-5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-4-methoxypyridine-2-carboxamide is sourced from PubChem (CID 171489840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).