3-ethoxy-N-[(S)-(1-ethylazetidin-3-yl)-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]-N-methyl-4-phenylbenzamide

C28H31N5O2 — CID 177286997

IUPAC3-ethoxy-N-[(S)-(1-ethylazetidin-3-yl)-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]-N-methyl-4-phenylbenzamide
SMILESCCOc1cc(C(=O)N(C)[C@H](c2cncc3cn[nH]c23)C2CN(CC)C2)ccc1-c1ccccc1
InChIInChI=1S/C28H31N5O2/c1-4-33-17-22(18-33)27(24-16-29-14-21-15-30-31-26(21)24)32(3)28(34)20-11-12-23(25(13-20)35-5-2)19-9-7-6-8-10-19/h6-16,22,27H,4-5,17-18H2,1-3H3,(H,30,31)/t27-/m0/s1
InChIKeyDJPCVFQUIQSRQA-MHZLTWQESA-N
MW469.59 g/mol
LogP4.79
Rot. Bonds8

About 3-ethoxy-N-[(S)-(1-ethylazetidin-3-yl)-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]-N-methyl-4-phenylbenzamide

3-ethoxy-N-[(S)-(1-ethylazetidin-3-yl)-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]-N-methyl-4-phenylbenzamide (PubChem CID 177286997) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 3-ethoxy-N-[(S)-(1-ethylazetidin-3-yl)-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]-N-methyl-4-phenylbenzamide.

Molecular Properties

Compound Name3-ethoxy-N-[(S)-(1-ethylazetidin-3-yl)-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]-N-methyl-4-phenylbenzamide
PubChem CID177286997
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name3-ethoxy-N-[(S)-(1-ethylazetidin-3-yl)-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]-N-methyl-4-phenylbenzamide
SMILESCCOc1cc(C(=O)N(C)[C@H](c2cncc3cn[nH]c23)C2CN(CC)C2)ccc1-c1ccccc1
InChIInChI=1S/C28H31N5O2/c1-4-33-17-22(18-33)27(24-16-29-14-21-15-30-31-26(21)24)32(3)28(34)20-11-12-23(25(13-20)35-5-2)19-9-7-6-8-10-19/h6-16,22,27H,4-5,17-18H2,1-3H3,(H,30,31)/t27-/m0/s1
InChIKeyDJPCVFQUIQSRQA-MHZLTWQESA-N
XLogP4.79
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethoxy-N-methyl-N-[(R)-[(3S)-1-methylpyrrolidin-3-yl]-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]-4-phenylbenzamide
CID 177350285
3-ethoxy-4-(3-fluorophenyl)-N-methyl-N-[(R)-(1-methylazetidin-3-yl)-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]benzamide
CID 177287073
3-ethoxy-N-methyl-4-phenyl-N-[(1R)-1-(1H-pyrazolo[4,3-c]pyridin-7-yl)ethyl]benzamide
CID 174193012
3-ethoxy-4-(3-fluorophenyl)-N-methyl-N-[(1-methyl-1-oxidoazetidin-1-ium-3-yl)-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]benzamide
CID 177350270
3-ethoxy-4-(3-fluorophenyl)-N-methyl-N-[(1R)-1-(1H-pyrazolo[4,3-c]pyridin-7-yl)ethyl]benzamide
CID 165385355
4-(3-chlorophenyl)-N-[(1R)-3-(dimethylamino)-1-(1H-pyrazolo[4,3-c]pyridin-7-yl)propyl]-3-ethoxy-N-methylbenzamide
CID 177287071
[3-[[4-(3-chlorophenyl)-3-ethoxybenzoyl]-methylamino]-3-(1H-pyrazolo[4,3-c]pyridin-7-yl)propyl]-diethyl-hydroxyazanium
CID 177350331
3-ethoxy-4-(3-fluorophenyl)-N-[(1S)-1-(1H-indazol-7-yl)ethyl]-N-methylbenzamide
CID 170020764
3-ethoxy-4-(3-fluorophenyl)-N-[(1R)-1-(1H-indazol-7-yl)ethyl]-N-methylbenzamide
CID 170020763
N-[(1R)-3-(dimethylamino)-1-(1H-pyrazolo[4,3-c]pyridin-7-yl)propyl]-3-ethoxy-N-methyl-4-propan-2-ylbenzamide
CID 177286933
4-(3-cyanophenyl)-3-cyclopropyloxy-N-[(1R)-3-(dimethylamino)-1-(1H-pyrazolo[4,3-c]pyridin-7-yl)propyl]-N-methylbenzamide
CID 177350292
(3R)-3-[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]-3-(1H-indazol-7-yl)-N,N-dimethylpropan-1-amine oxide
CID 177350230

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[(S)-(1-ethylazetidin-3-yl)-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]-N-methyl-4-phenylbenzamide?
The IUPAC name of 3-ethoxy-N-[(S)-(1-ethylazetidin-3-yl)-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]-N-methyl-4-phenylbenzamide (CID 177286997) is 3-ethoxy-N-[(S)-(1-ethylazetidin-3-yl)-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]-N-methyl-4-phenylbenzamide.
What is the SMILES notation for 3-ethoxy-N-[(S)-(1-ethylazetidin-3-yl)-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]-N-methyl-4-phenylbenzamide?
The canonical SMILES for 3-ethoxy-N-[(S)-(1-ethylazetidin-3-yl)-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]-N-methyl-4-phenylbenzamide is CCOc1cc(C(=O)N(C)[C@H](c2cncc3cn[nH]c23)C2CN(CC)C2)ccc1-c1ccccc1.
What is the InChIKey of 3-ethoxy-N-[(S)-(1-ethylazetidin-3-yl)-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]-N-methyl-4-phenylbenzamide?
The InChIKey is DJPCVFQUIQSRQA-MHZLTWQESA-N. The full InChI is InChI=1S/C28H31N5O2/c1-4-33-17-22(18-33)27(24-16-29-14-21-15-30-31-26(21)24)32(3)28(34)20-11-12-23(25(13-20)35-5-2)19-9-7-6-8-10-19/h6-16,22,27H,4-5,17-18H2,1-3H3,(H,30,31)/t27-/m0/s1.
What are the key properties of 3-ethoxy-N-[(S)-(1-ethylazetidin-3-yl)-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]-N-methyl-4-phenylbenzamide?
3-ethoxy-N-[(S)-(1-ethylazetidin-3-yl)-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]-N-methyl-4-phenylbenzamide has a molecular weight of 469.59 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[(S)-(1-ethylazetidin-3-yl)-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]-N-methyl-4-phenylbenzamide is sourced from PubChem (CID 177286997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).