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

C27H22ClN5O — CID 25093265

IUPAC2-[3-chloro-5-[6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]benzamide
SMILESC[C@H](Nc1cc2c(cn1)cnn2-c1cc(Cl)cc(-c2ccccc2C(N)=O)c1)c1ccccc1
InChIInChI=1S/C27H22ClN5O/c1-17(18-7-3-2-4-8-18)32-26-14-25-20(15-30-26)16-31-33(25)22-12-19(11-21(28)13-22)23-9-5-6-10-24(23)27(29)34/h2-17H,1H3,(H2,29,34)(H,30,32)/t17-/m0/s1
InChIKeyARWOPUQEWAIZHZ-KRWDZBQOSA-N
MW467.96 g/mol
LogP6.01
Rot. Bonds6

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

2-[3-chloro-5-[6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]benzamide (PubChem CID 25093265) has the molecular formula C27H22ClN5O and a molecular weight of 467.96 g/mol. Its IUPAC name is 2-[3-chloro-5-[6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-[3-chloro-5-[6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]benzamide
PubChem CID25093265
Molecular FormulaC27H22ClN5O
Molecular Weight467.96 g/mol
Exact Mass467.15
IUPAC Name2-[3-chloro-5-[6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]benzamide
SMILESC[C@H](Nc1cc2c(cn1)cnn2-c1cc(Cl)cc(-c2ccccc2C(N)=O)c1)c1ccccc1
InChIInChI=1S/C27H22ClN5O/c1-17(18-7-3-2-4-8-18)32-26-14-25-20(15-30-26)16-31-33(25)22-12-19(11-21(28)13-22)23-9-5-6-10-24(23)27(29)34/h2-17H,1H3,(H2,29,34)(H,30,32)/t17-/m0/s1
InChIKeyARWOPUQEWAIZHZ-KRWDZBQOSA-N
XLogP6.01
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.96
LogP ≤ 56.01
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-[6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]benzamide?
The IUPAC name of 2-[3-chloro-5-[6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]benzamide (CID 25093265) is 2-[3-chloro-5-[6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]benzamide.
What is the SMILES notation for 2-[3-chloro-5-[6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]benzamide?
The canonical SMILES for 2-[3-chloro-5-[6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]benzamide is C[C@H](Nc1cc2c(cn1)cnn2-c1cc(Cl)cc(-c2ccccc2C(N)=O)c1)c1ccccc1.
What is the InChIKey of 2-[3-chloro-5-[6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]benzamide?
The InChIKey is ARWOPUQEWAIZHZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H22ClN5O/c1-17(18-7-3-2-4-8-18)32-26-14-25-20(15-30-26)16-31-33(25)22-12-19(11-21(28)13-22)23-9-5-6-10-24(23)27(29)34/h2-17H,1H3,(H2,29,34)(H,30,32)/t17-/m0/s1.
What are the key properties of 2-[3-chloro-5-[6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]benzamide?
2-[3-chloro-5-[6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]benzamide has a molecular weight of 467.96 g/mol, XLogP of 6.01, 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-[6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]benzamide is sourced from PubChem (CID 25093265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).