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

C26H28ClN5O2 — CID 25093262

IUPAC3-[3-chloro-5-[3-methyl-6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]-N-(2-hydroxyethyl)propanamide
SMILESCc1nn(-c2cc(Cl)cc(CCC(=O)NCCO)c2)c2cc(N[C@@H](C)c3ccccc3)ncc12
InChIInChI=1S/C26H28ClN5O2/c1-17(20-6-4-3-5-7-20)30-25-15-24-23(16-29-25)18(2)31-32(24)22-13-19(12-21(27)14-22)8-9-26(34)28-10-11-33/h3-7,12-17,33H,8-11H2,1-2H3,(H,28,34)(H,29,30)/t17-/m0/s1
InChIKeyVDGVHPMRIRMMNM-KRWDZBQOSA-N
MW478.00 g/mol
LogP4.60
Rot. Bonds9

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

3-[3-chloro-5-[3-methyl-6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]-N-(2-hydroxyethyl)propanamide (PubChem CID 25093262) has the molecular formula C26H28ClN5O2 and a molecular weight of 478.00 g/mol. Its IUPAC name is 3-[3-chloro-5-[3-methyl-6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]-N-(2-hydroxyethyl)propanamide.

Molecular Properties

Compound Name3-[3-chloro-5-[3-methyl-6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]-N-(2-hydroxyethyl)propanamide
PubChem CID25093262
Molecular FormulaC26H28ClN5O2
Molecular Weight478.00 g/mol
Exact Mass477.19
IUPAC Name3-[3-chloro-5-[3-methyl-6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]-N-(2-hydroxyethyl)propanamide
SMILESCc1nn(-c2cc(Cl)cc(CCC(=O)NCCO)c2)c2cc(N[C@@H](C)c3ccccc3)ncc12
InChIInChI=1S/C26H28ClN5O2/c1-17(20-6-4-3-5-7-20)30-25-15-24-23(16-29-25)18(2)31-32(24)22-13-19(12-21(27)14-22)8-9-26(34)28-10-11-33/h3-7,12-17,33H,8-11H2,1-2H3,(H,28,34)(H,29,30)/t17-/m0/s1
InChIKeyVDGVHPMRIRMMNM-KRWDZBQOSA-N
XLogP4.60
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.00
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-[3-methyl-6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]-N-(2-hydroxyethyl)propanamide?
The IUPAC name of 3-[3-chloro-5-[3-methyl-6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]-N-(2-hydroxyethyl)propanamide (CID 25093262) is 3-[3-chloro-5-[3-methyl-6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]-N-(2-hydroxyethyl)propanamide.
What is the SMILES notation for 3-[3-chloro-5-[3-methyl-6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]-N-(2-hydroxyethyl)propanamide?
The canonical SMILES for 3-[3-chloro-5-[3-methyl-6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]-N-(2-hydroxyethyl)propanamide is Cc1nn(-c2cc(Cl)cc(CCC(=O)NCCO)c2)c2cc(N[C@@H](C)c3ccccc3)ncc12.
What is the InChIKey of 3-[3-chloro-5-[3-methyl-6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]-N-(2-hydroxyethyl)propanamide?
The InChIKey is VDGVHPMRIRMMNM-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H28ClN5O2/c1-17(20-6-4-3-5-7-20)30-25-15-24-23(16-29-25)18(2)31-32(24)22-13-19(12-21(27)14-22)8-9-26(34)28-10-11-33/h3-7,12-17,33H,8-11H2,1-2H3,(H,28,34)(H,29,30)/t17-/m0/s1.
What are the key properties of 3-[3-chloro-5-[3-methyl-6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]-N-(2-hydroxyethyl)propanamide?
3-[3-chloro-5-[3-methyl-6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]-N-(2-hydroxyethyl)propanamide has a molecular weight of 478.00 g/mol, XLogP of 4.60, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-5-[3-methyl-6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]-N-(2-hydroxyethyl)propanamide is sourced from PubChem (CID 25093262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).