3-ethoxy-N-[1-[4-[2-[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-[1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)ethyl]amino]ethyl]-1H-pyrazolo[4,5-c]pyridin-7-yl]ethyl]-4-(3-fluorophenyl)-N-propylbenzamide

C52H52F2N8O4 — CID 177350321

IUPAC3-ethoxy-N-[1-[4-[2-[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-[1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)ethyl]amino]ethyl]-1H-pyrazolo[4,5-c]pyridin-7-yl]ethyl]-4-(3-fluorophenyl)-N-propylbenzamide
SMILESCCCN(C(=O)c1ccc(-c2cccc(F)c2)c(OCC)c1)C(C)c1cnc(CCN(C(=O)c2ccc(-c3cccc(F)c3)c(OCC)c2)C(C)c2cnc(C)c3cn[nH]c23)c2cn[nH]c12
InChIInChI=1S/C52H52F2N8O4/c1-7-21-61(51(63)36-16-18-40(47(25-36)65-8-2)34-12-10-14-38(53)23-34)32(5)44-28-56-46(45-30-58-60-50(44)45)20-22-62(33(6)43-27-55-31(4)42-29-57-59-49(42)43)52(64)37-17-19-41(48(26-37)66-9-3)35-13-11-15-39(54)24-35/h10-19,23-30,32-33H,7-9,20-22H2,1-6H3,(H,57,59)(H,58,60)
InChIKeyHUDQAKOBSQKMGL-UHFFFAOYSA-N
MW891.04 g/mol
LogP11.01
Rot. Bonds17

About 3-ethoxy-N-[1-[4-[2-[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-[1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)ethyl]amino]ethyl]-1H-pyrazolo[4,5-c]pyridin-7-yl]ethyl]-4-(3-fluorophenyl)-N-propylbenzamide

3-ethoxy-N-[1-[4-[2-[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-[1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)ethyl]amino]ethyl]-1H-pyrazolo[4,5-c]pyridin-7-yl]ethyl]-4-(3-fluorophenyl)-N-propylbenzamide (PubChem CID 177350321) has the molecular formula C52H52F2N8O4 and a molecular weight of 891.04 g/mol. Its IUPAC name is 3-ethoxy-N-[1-[4-[2-[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-[1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)ethyl]amino]ethyl]-1H-pyrazolo[4,5-c]pyridin-7-yl]ethyl]-4-(3-fluorophenyl)-N-propylbenzamide.

Molecular Properties

Compound Name3-ethoxy-N-[1-[4-[2-[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-[1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)ethyl]amino]ethyl]-1H-pyrazolo[4,5-c]pyridin-7-yl]ethyl]-4-(3-fluorophenyl)-N-propylbenzamide
PubChem CID177350321
Molecular FormulaC52H52F2N8O4
Molecular Weight891.04 g/mol
Exact Mass890.41
IUPAC Name3-ethoxy-N-[1-[4-[2-[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-[1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)ethyl]amino]ethyl]-1H-pyrazolo[4,5-c]pyridin-7-yl]ethyl]-4-(3-fluorophenyl)-N-propylbenzamide
SMILESCCCN(C(=O)c1ccc(-c2cccc(F)c2)c(OCC)c1)C(C)c1cnc(CCN(C(=O)c2ccc(-c3cccc(F)c3)c(OCC)c2)C(C)c2cnc(C)c3cn[nH]c23)c2cn[nH]c12
InChIInChI=1S/C52H52F2N8O4/c1-7-21-61(51(63)36-16-18-40(47(25-36)65-8-2)34-12-10-14-38(53)23-34)32(5)44-28-56-46(45-30-58-60-50(44)45)20-22-62(33(6)43-27-55-31(4)42-29-57-59-49(42)43)52(64)37-17-19-41(48(26-37)66-9-3)35-13-11-15-39(54)24-35/h10-19,23-30,32-33H,7-9,20-22H2,1-6H3,(H,57,59)(H,58,60)
InChIKeyHUDQAKOBSQKMGL-UHFFFAOYSA-N
XLogP11.01
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.04
LogP ≤ 511.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-ethoxy-N-[1-[4-[2-[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-[1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)ethyl]amino]ethyl]-1H-pyrazolo[4,5-c]pyridin-7-yl]ethyl]-4-(3-fluorophenyl)-N-propylbenzamide with MolForge

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Related Compounds

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US11247990, Example 469
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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[1-[4-[2-[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-[1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)ethyl]amino]ethyl]-1H-pyrazolo[4,5-c]pyridin-7-yl]ethyl]-4-(3-fluorophenyl)-N-propylbenzamide?
The IUPAC name of 3-ethoxy-N-[1-[4-[2-[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-[1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)ethyl]amino]ethyl]-1H-pyrazolo[4,5-c]pyridin-7-yl]ethyl]-4-(3-fluorophenyl)-N-propylbenzamide (CID 177350321) is 3-ethoxy-N-[1-[4-[2-[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-[1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)ethyl]amino]ethyl]-1H-pyrazolo[4,5-c]pyridin-7-yl]ethyl]-4-(3-fluorophenyl)-N-propylbenzamide.
What is the SMILES notation for 3-ethoxy-N-[1-[4-[2-[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-[1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)ethyl]amino]ethyl]-1H-pyrazolo[4,5-c]pyridin-7-yl]ethyl]-4-(3-fluorophenyl)-N-propylbenzamide?
The canonical SMILES for 3-ethoxy-N-[1-[4-[2-[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-[1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)ethyl]amino]ethyl]-1H-pyrazolo[4,5-c]pyridin-7-yl]ethyl]-4-(3-fluorophenyl)-N-propylbenzamide is CCCN(C(=O)c1ccc(-c2cccc(F)c2)c(OCC)c1)C(C)c1cnc(CCN(C(=O)c2ccc(-c3cccc(F)c3)c(OCC)c2)C(C)c2cnc(C)c3cn[nH]c23)c2cn[nH]c12.
What is the InChIKey of 3-ethoxy-N-[1-[4-[2-[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-[1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)ethyl]amino]ethyl]-1H-pyrazolo[4,5-c]pyridin-7-yl]ethyl]-4-(3-fluorophenyl)-N-propylbenzamide?
The InChIKey is HUDQAKOBSQKMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H52F2N8O4/c1-7-21-61(51(63)36-16-18-40(47(25-36)65-8-2)34-12-10-14-38(53)23-34)32(5)44-28-56-46(45-30-58-60-50(44)45)20-22-62(33(6)43-27-55-31(4)42-29-57-59-49(42)43)52(64)37-17-19-41(48(26-37)66-9-3)35-13-11-15-39(54)24-35/h10-19,23-30,32-33H,7-9,20-22H2,1-6H3,(H,57,59)(H,58,60).
What are the key properties of 3-ethoxy-N-[1-[4-[2-[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-[1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)ethyl]amino]ethyl]-1H-pyrazolo[4,5-c]pyridin-7-yl]ethyl]-4-(3-fluorophenyl)-N-propylbenzamide?
3-ethoxy-N-[1-[4-[2-[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-[1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)ethyl]amino]ethyl]-1H-pyrazolo[4,5-c]pyridin-7-yl]ethyl]-4-(3-fluorophenyl)-N-propylbenzamide has a molecular weight of 891.04 g/mol, XLogP of 11.01, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[1-[4-[2-[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-[1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)ethyl]amino]ethyl]-1H-pyrazolo[4,5-c]pyridin-7-yl]ethyl]-4-(3-fluorophenyl)-N-propylbenzamide is sourced from PubChem (CID 177350321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).