5-[2-ethoxy-4-[(4-methoxy-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl-methylcarbamoyl]phenyl]-2-fluoro-N-methylbenzamide

C26H26FN5O4 — CID 165385101

IUPAC5-[2-ethoxy-4-[(4-methoxy-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl-methylcarbamoyl]phenyl]-2-fluoro-N-methylbenzamide
SMILESCCOc1cc(C(=O)N(C)Cc2cnc(OC)c3cn[nH]c23)ccc1-c1ccc(F)c(C(=O)NC)c1
InChIInChI=1S/C26H26FN5O4/c1-5-36-22-11-16(6-8-18(22)15-7-9-21(27)19(10-15)24(33)28-2)26(34)32(3)14-17-12-29-25(35-4)20-13-30-31-23(17)20/h6-13H,5,14H2,1-4H3,(H,28,33)(H,30,31)
InChIKeyCXSUJAFLAXZCIU-UHFFFAOYSA-N
MW491.52 g/mol
LogP3.80
Rot. Bonds8

About 5-[2-ethoxy-4-[(4-methoxy-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl-methylcarbamoyl]phenyl]-2-fluoro-N-methylbenzamide

5-[2-ethoxy-4-[(4-methoxy-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl-methylcarbamoyl]phenyl]-2-fluoro-N-methylbenzamide (PubChem CID 165385101) has the molecular formula C26H26FN5O4 and a molecular weight of 491.52 g/mol. Its IUPAC name is 5-[2-ethoxy-4-[(4-methoxy-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl-methylcarbamoyl]phenyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name5-[2-ethoxy-4-[(4-methoxy-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl-methylcarbamoyl]phenyl]-2-fluoro-N-methylbenzamide
PubChem CID165385101
Molecular FormulaC26H26FN5O4
Molecular Weight491.52 g/mol
Exact Mass491.20
IUPAC Name5-[2-ethoxy-4-[(4-methoxy-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl-methylcarbamoyl]phenyl]-2-fluoro-N-methylbenzamide
SMILESCCOc1cc(C(=O)N(C)Cc2cnc(OC)c3cn[nH]c23)ccc1-c1ccc(F)c(C(=O)NC)c1
InChIInChI=1S/C26H26FN5O4/c1-5-36-22-11-16(6-8-18(22)15-7-9-21(27)19(10-15)24(33)28-2)26(34)32(3)14-17-12-29-25(35-4)20-13-30-31-23(17)20/h6-13H,5,14H2,1-4H3,(H,28,33)(H,30,31)
InChIKeyCXSUJAFLAXZCIU-UHFFFAOYSA-N
XLogP3.80
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-ethoxy-4-[(4-methoxy-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl-methylcarbamoyl]phenyl]-2-fluoro-N-methylbenzamide?
The IUPAC name of 5-[2-ethoxy-4-[(4-methoxy-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl-methylcarbamoyl]phenyl]-2-fluoro-N-methylbenzamide (CID 165385101) is 5-[2-ethoxy-4-[(4-methoxy-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl-methylcarbamoyl]phenyl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 5-[2-ethoxy-4-[(4-methoxy-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl-methylcarbamoyl]phenyl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 5-[2-ethoxy-4-[(4-methoxy-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl-methylcarbamoyl]phenyl]-2-fluoro-N-methylbenzamide is CCOc1cc(C(=O)N(C)Cc2cnc(OC)c3cn[nH]c23)ccc1-c1ccc(F)c(C(=O)NC)c1.
What is the InChIKey of 5-[2-ethoxy-4-[(4-methoxy-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl-methylcarbamoyl]phenyl]-2-fluoro-N-methylbenzamide?
The InChIKey is CXSUJAFLAXZCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O4/c1-5-36-22-11-16(6-8-18(22)15-7-9-21(27)19(10-15)24(33)28-2)26(34)32(3)14-17-12-29-25(35-4)20-13-30-31-23(17)20/h6-13H,5,14H2,1-4H3,(H,28,33)(H,30,31).
What are the key properties of 5-[2-ethoxy-4-[(4-methoxy-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl-methylcarbamoyl]phenyl]-2-fluoro-N-methylbenzamide?
5-[2-ethoxy-4-[(4-methoxy-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl-methylcarbamoyl]phenyl]-2-fluoro-N-methylbenzamide has a molecular weight of 491.52 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-ethoxy-4-[(4-methoxy-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl-methylcarbamoyl]phenyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 165385101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).