N-[(5-chloro-2H-indazol-3-yl)methyl]-3-[[2-cyano-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide

C29H22ClN5O2 — CID 118212597

IUPACN-[(5-chloro-2H-indazol-3-yl)methyl]-3-[[2-cyano-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide
SMILESN#Cc1cc(Cn2ccccc2=O)ccc1Cc1cccc(C(=O)NCc2[nH]nc3ccc(Cl)cc23)c1
InChIInChI=1S/C29H22ClN5O2/c30-24-9-10-26-25(15-24)27(34-33-26)17-32-29(37)22-5-3-4-19(13-22)12-21-8-7-20(14-23(21)16-31)18-35-11-2-1-6-28(35)36/h1-11,13-15H,12,17-18H2,(H,32,37)(H,33,34)
InChIKeyCLSXKWZUCZZXHT-UHFFFAOYSA-N
MW507.98 g/mol
LogP4.82
Rot. Bonds7

About N-[(5-chloro-2H-indazol-3-yl)methyl]-3-[[2-cyano-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide

N-[(5-chloro-2H-indazol-3-yl)methyl]-3-[[2-cyano-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide (PubChem CID 118212597) has the molecular formula C29H22ClN5O2 and a molecular weight of 507.98 g/mol. Its IUPAC name is N-[(5-chloro-2H-indazol-3-yl)methyl]-3-[[2-cyano-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide.

Molecular Properties

Compound NameN-[(5-chloro-2H-indazol-3-yl)methyl]-3-[[2-cyano-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide
PubChem CID118212597
Molecular FormulaC29H22ClN5O2
Molecular Weight507.98 g/mol
Exact Mass507.15
IUPAC NameN-[(5-chloro-2H-indazol-3-yl)methyl]-3-[[2-cyano-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide
SMILESN#Cc1cc(Cn2ccccc2=O)ccc1Cc1cccc(C(=O)NCc2[nH]nc3ccc(Cl)cc23)c1
InChIInChI=1S/C29H22ClN5O2/c30-24-9-10-26-25(15-24)27(34-33-26)17-32-29(37)22-5-3-4-19(13-22)12-21-8-7-20(14-23(21)16-31)18-35-11-2-1-6-28(35)36/h1-11,13-15H,12,17-18H2,(H,32,37)(H,33,34)
InChIKeyCLSXKWZUCZZXHT-UHFFFAOYSA-N
XLogP4.82
TPSA103.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.98
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2H-indazol-3-yl)methyl]-3-[[2-cyano-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide?
The IUPAC name of N-[(5-chloro-2H-indazol-3-yl)methyl]-3-[[2-cyano-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide (CID 118212597) is N-[(5-chloro-2H-indazol-3-yl)methyl]-3-[[2-cyano-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide.
What is the SMILES notation for N-[(5-chloro-2H-indazol-3-yl)methyl]-3-[[2-cyano-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide?
The canonical SMILES for N-[(5-chloro-2H-indazol-3-yl)methyl]-3-[[2-cyano-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide is N#Cc1cc(Cn2ccccc2=O)ccc1Cc1cccc(C(=O)NCc2[nH]nc3ccc(Cl)cc23)c1.
What is the InChIKey of N-[(5-chloro-2H-indazol-3-yl)methyl]-3-[[2-cyano-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide?
The InChIKey is CLSXKWZUCZZXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClN5O2/c30-24-9-10-26-25(15-24)27(34-33-26)17-32-29(37)22-5-3-4-19(13-22)12-21-8-7-20(14-23(21)16-31)18-35-11-2-1-6-28(35)36/h1-11,13-15H,12,17-18H2,(H,32,37)(H,33,34).
What are the key properties of N-[(5-chloro-2H-indazol-3-yl)methyl]-3-[[2-cyano-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide?
N-[(5-chloro-2H-indazol-3-yl)methyl]-3-[[2-cyano-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide has a molecular weight of 507.98 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2H-indazol-3-yl)methyl]-3-[[2-cyano-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide is sourced from PubChem (CID 118212597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).