4-(3-cyanophenyl)-3-cyclopropyloxy-5-fluoro-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide

C26H22FN5O3 — CID 165385145

IUPAC4-(3-cyanophenyl)-3-cyclopropyloxy-5-fluoro-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide
SMILESCN(Cc1cnc(CO)c2cn[nH]c12)C(=O)c1cc(F)c(-c2cccc(C#N)c2)c(OC2CC2)c1
InChIInChI=1S/C26H22FN5O3/c1-32(13-18-11-29-22(14-33)20-12-30-31-25(18)20)26(34)17-8-21(27)24(23(9-17)35-19-5-6-19)16-4-2-3-15(7-16)10-28/h2-4,7-9,11-12,19,33H,5-6,13-14H2,1H3,(H,30,31)
InChIKeyIGIDKQKXRSDAQK-UHFFFAOYSA-N
MW471.49 g/mol
LogP3.94
Rot. Bonds7

About 4-(3-cyanophenyl)-3-cyclopropyloxy-5-fluoro-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide

4-(3-cyanophenyl)-3-cyclopropyloxy-5-fluoro-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide (PubChem CID 165385145) has the molecular formula C26H22FN5O3 and a molecular weight of 471.49 g/mol. Its IUPAC name is 4-(3-cyanophenyl)-3-cyclopropyloxy-5-fluoro-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-(3-cyanophenyl)-3-cyclopropyloxy-5-fluoro-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide
PubChem CID165385145
Molecular FormulaC26H22FN5O3
Molecular Weight471.49 g/mol
Exact Mass471.17
IUPAC Name4-(3-cyanophenyl)-3-cyclopropyloxy-5-fluoro-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide
SMILESCN(Cc1cnc(CO)c2cn[nH]c12)C(=O)c1cc(F)c(-c2cccc(C#N)c2)c(OC2CC2)c1
InChIInChI=1S/C26H22FN5O3/c1-32(13-18-11-29-22(14-33)20-12-30-31-25(18)20)26(34)17-8-21(27)24(23(9-17)35-19-5-6-19)16-4-2-3-15(7-16)10-28/h2-4,7-9,11-12,19,33H,5-6,13-14H2,1H3,(H,30,31)
InChIKeyIGIDKQKXRSDAQK-UHFFFAOYSA-N
XLogP3.94
TPSA115.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyanophenyl)-3-cyclopropyloxy-5-fluoro-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide?
The IUPAC name of 4-(3-cyanophenyl)-3-cyclopropyloxy-5-fluoro-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide (CID 165385145) is 4-(3-cyanophenyl)-3-cyclopropyloxy-5-fluoro-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-(3-cyanophenyl)-3-cyclopropyloxy-5-fluoro-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide?
The canonical SMILES for 4-(3-cyanophenyl)-3-cyclopropyloxy-5-fluoro-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide is CN(Cc1cnc(CO)c2cn[nH]c12)C(=O)c1cc(F)c(-c2cccc(C#N)c2)c(OC2CC2)c1.
What is the InChIKey of 4-(3-cyanophenyl)-3-cyclopropyloxy-5-fluoro-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide?
The InChIKey is IGIDKQKXRSDAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O3/c1-32(13-18-11-29-22(14-33)20-12-30-31-25(18)20)26(34)17-8-21(27)24(23(9-17)35-19-5-6-19)16-4-2-3-15(7-16)10-28/h2-4,7-9,11-12,19,33H,5-6,13-14H2,1H3,(H,30,31).
What are the key properties of 4-(3-cyanophenyl)-3-cyclopropyloxy-5-fluoro-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide?
4-(3-cyanophenyl)-3-cyclopropyloxy-5-fluoro-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide has a molecular weight of 471.49 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyanophenyl)-3-cyclopropyloxy-5-fluoro-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 165385145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).