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

C28H31N5O2 — CID 177350285

IUPAC3-ethoxy-N-methyl-N-[(R)-[(3S)-1-methylpyrrolidin-3-yl]-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]-4-phenylbenzamide
SMILESCCOc1cc(C(=O)N(C)[C@@H](c2cncc3cn[nH]c23)[C@H]2CCN(C)C2)ccc1-c1ccccc1
InChIInChI=1S/C28H31N5O2/c1-4-35-25-14-20(10-11-23(25)19-8-6-5-7-9-19)28(34)33(3)27(21-12-13-32(2)18-21)24-17-29-15-22-16-30-31-26(22)24/h5-11,14-17,21,27H,4,12-13,18H2,1-3H3,(H,30,31)/t21-,27+/m0/s1
InChIKeyMWIFDGLQEZSVGN-KDYSTLNUSA-N
MW469.59 g/mol
LogP4.79
Rot. Bonds7

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

3-ethoxy-N-methyl-N-[(R)-[(3S)-1-methylpyrrolidin-3-yl]-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]-4-phenylbenzamide (PubChem CID 177350285) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 3-ethoxy-N-methyl-N-[(R)-[(3S)-1-methylpyrrolidin-3-yl]-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]-4-phenylbenzamide.

Molecular Properties

Compound Name3-ethoxy-N-methyl-N-[(R)-[(3S)-1-methylpyrrolidin-3-yl]-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]-4-phenylbenzamide
PubChem CID177350285
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name3-ethoxy-N-methyl-N-[(R)-[(3S)-1-methylpyrrolidin-3-yl]-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]-4-phenylbenzamide
SMILESCCOc1cc(C(=O)N(C)[C@@H](c2cncc3cn[nH]c23)[C@H]2CCN(C)C2)ccc1-c1ccccc1
InChIInChI=1S/C28H31N5O2/c1-4-35-25-14-20(10-11-23(25)19-8-6-5-7-9-19)28(34)33(3)27(21-12-13-32(2)18-21)24-17-29-15-22-16-30-31-26(22)24/h5-11,14-17,21,27H,4,12-13,18H2,1-3H3,(H,30,31)/t21-,27+/m0/s1
InChIKeyMWIFDGLQEZSVGN-KDYSTLNUSA-N
XLogP4.79
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
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-[(S)-(1-ethylazetidin-3-yl)-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]-N-methyl-4-phenylbenzamide
CID 177286997
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
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
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
(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-methyl-N-[(R)-[(3S)-1-methylpyrrolidin-3-yl]-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]-4-phenylbenzamide?
The IUPAC name of 3-ethoxy-N-methyl-N-[(R)-[(3S)-1-methylpyrrolidin-3-yl]-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]-4-phenylbenzamide (CID 177350285) is 3-ethoxy-N-methyl-N-[(R)-[(3S)-1-methylpyrrolidin-3-yl]-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]-4-phenylbenzamide.
What is the SMILES notation for 3-ethoxy-N-methyl-N-[(R)-[(3S)-1-methylpyrrolidin-3-yl]-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]-4-phenylbenzamide?
The canonical SMILES for 3-ethoxy-N-methyl-N-[(R)-[(3S)-1-methylpyrrolidin-3-yl]-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]-4-phenylbenzamide is CCOc1cc(C(=O)N(C)[C@@H](c2cncc3cn[nH]c23)[C@H]2CCN(C)C2)ccc1-c1ccccc1.
What is the InChIKey of 3-ethoxy-N-methyl-N-[(R)-[(3S)-1-methylpyrrolidin-3-yl]-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]-4-phenylbenzamide?
The InChIKey is MWIFDGLQEZSVGN-KDYSTLNUSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-4-35-25-14-20(10-11-23(25)19-8-6-5-7-9-19)28(34)33(3)27(21-12-13-32(2)18-21)24-17-29-15-22-16-30-31-26(22)24/h5-11,14-17,21,27H,4,12-13,18H2,1-3H3,(H,30,31)/t21-,27+/m0/s1.
What are the key properties of 3-ethoxy-N-methyl-N-[(R)-[(3S)-1-methylpyrrolidin-3-yl]-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]-4-phenylbenzamide?
3-ethoxy-N-methyl-N-[(R)-[(3S)-1-methylpyrrolidin-3-yl]-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]-4-phenylbenzamide has a molecular weight of 469.59 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-methyl-N-[(R)-[(3S)-1-methylpyrrolidin-3-yl]-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]-4-phenylbenzamide is sourced from PubChem (CID 177350285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).