2-[3-chloro-5-[3-methyl-6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]benzamide

C28H24ClN5O — CID 24941250

IUPAC2-[3-chloro-5-[3-methyl-6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]benzamide
SMILESCc1nn(-c2cc(Cl)cc(-c3ccccc3C(N)=O)c2)c2cc(N[C@@H](C)c3ccccc3)ncc12
InChIInChI=1S/C28H24ClN5O/c1-17(19-8-4-3-5-9-19)32-27-15-26-25(16-31-27)18(2)33-34(26)22-13-20(12-21(29)14-22)23-10-6-7-11-24(23)28(30)35/h3-17H,1-2H3,(H2,30,35)(H,31,32)/t17-/m0/s1
InChIKeyIFCBXJXWEYHVPY-KRWDZBQOSA-N
MW481.99 g/mol
LogP6.32
Rot. Bonds6

About 2-[3-chloro-5-[3-methyl-6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]benzamide

2-[3-chloro-5-[3-methyl-6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]benzamide (PubChem CID 24941250) has the molecular formula C28H24ClN5O and a molecular weight of 481.99 g/mol. Its IUPAC name is 2-[3-chloro-5-[3-methyl-6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-[3-chloro-5-[3-methyl-6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]benzamide
PubChem CID24941250
Molecular FormulaC28H24ClN5O
Molecular Weight481.99 g/mol
Exact Mass481.17
IUPAC Name2-[3-chloro-5-[3-methyl-6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]benzamide
SMILESCc1nn(-c2cc(Cl)cc(-c3ccccc3C(N)=O)c2)c2cc(N[C@@H](C)c3ccccc3)ncc12
InChIInChI=1S/C28H24ClN5O/c1-17(19-8-4-3-5-9-19)32-27-15-26-25(16-31-27)18(2)33-34(26)22-13-20(12-21(29)14-22)23-10-6-7-11-24(23)28(30)35/h3-17H,1-2H3,(H2,30,35)(H,31,32)/t17-/m0/s1
InChIKeyIFCBXJXWEYHVPY-KRWDZBQOSA-N
XLogP6.32
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.99
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-[3-methyl-6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]benzamide?
The IUPAC name of 2-[3-chloro-5-[3-methyl-6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]benzamide (CID 24941250) is 2-[3-chloro-5-[3-methyl-6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]benzamide.
What is the SMILES notation for 2-[3-chloro-5-[3-methyl-6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]benzamide?
The canonical SMILES for 2-[3-chloro-5-[3-methyl-6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]benzamide is Cc1nn(-c2cc(Cl)cc(-c3ccccc3C(N)=O)c2)c2cc(N[C@@H](C)c3ccccc3)ncc12.
What is the InChIKey of 2-[3-chloro-5-[3-methyl-6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]benzamide?
The InChIKey is IFCBXJXWEYHVPY-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H24ClN5O/c1-17(19-8-4-3-5-9-19)32-27-15-26-25(16-31-27)18(2)33-34(26)22-13-20(12-21(29)14-22)23-10-6-7-11-24(23)28(30)35/h3-17H,1-2H3,(H2,30,35)(H,31,32)/t17-/m0/s1.
What are the key properties of 2-[3-chloro-5-[3-methyl-6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]benzamide?
2-[3-chloro-5-[3-methyl-6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]benzamide has a molecular weight of 481.99 g/mol, XLogP of 6.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-[3-methyl-6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]benzamide is sourced from PubChem (CID 24941250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).