3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methyl-N-propan-2-ylbenzamide

C29H37N7O2 — CID 138715317

IUPAC3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methyl-N-propan-2-ylbenzamide
SMILESCCNc1cc2c(cn1)c(-c1cnn(C)c1)nn2C1CCC(Oc2cccc(C(=O)NC(C)C)c2C)CC1
InChIInChI=1S/C29H37N7O2/c1-6-30-27-14-25-24(16-31-27)28(20-15-32-35(5)17-20)34-36(25)21-10-12-22(13-11-21)38-26-9-7-8-23(19(26)4)29(37)33-18(2)3/h7-9,14-18,21-22H,6,10-13H2,1-5H3,(H,30,31)(H,33,37)
InChIKeyBJUCQIFZWMJATI-UHFFFAOYSA-N
MW515.66 g/mol
LogP5.27
Rot. Bonds8

About 3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methyl-N-propan-2-ylbenzamide

3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methyl-N-propan-2-ylbenzamide (PubChem CID 138715317) has the molecular formula C29H37N7O2 and a molecular weight of 515.66 g/mol. Its IUPAC name is 3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methyl-N-propan-2-ylbenzamide
PubChem CID138715317
Molecular FormulaC29H37N7O2
Molecular Weight515.66 g/mol
Exact Mass515.30
IUPAC Name3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methyl-N-propan-2-ylbenzamide
SMILESCCNc1cc2c(cn1)c(-c1cnn(C)c1)nn2C1CCC(Oc2cccc(C(=O)NC(C)C)c2C)CC1
InChIInChI=1S/C29H37N7O2/c1-6-30-27-14-25-24(16-31-27)28(20-15-32-35(5)17-20)34-36(25)21-10-12-22(13-11-21)38-26-9-7-8-23(19(26)4)29(37)33-18(2)3/h7-9,14-18,21-22H,6,10-13H2,1-5H3,(H,30,31)(H,33,37)
InChIKeyBJUCQIFZWMJATI-UHFFFAOYSA-N
XLogP5.27
TPSA98.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.66
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methyl-N-propan-2-ylbenzamide?
The IUPAC name of 3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methyl-N-propan-2-ylbenzamide (CID 138715317) is 3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methyl-N-propan-2-ylbenzamide is CCNc1cc2c(cn1)c(-c1cnn(C)c1)nn2C1CCC(Oc2cccc(C(=O)NC(C)C)c2C)CC1.
What is the InChIKey of 3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methyl-N-propan-2-ylbenzamide?
The InChIKey is BJUCQIFZWMJATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O2/c1-6-30-27-14-25-24(16-31-27)28(20-15-32-35(5)17-20)34-36(25)21-10-12-22(13-11-21)38-26-9-7-8-23(19(26)4)29(37)33-18(2)3/h7-9,14-18,21-22H,6,10-13H2,1-5H3,(H,30,31)(H,33,37).
What are the key properties of 3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methyl-N-propan-2-ylbenzamide?
3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methyl-N-propan-2-ylbenzamide has a molecular weight of 515.66 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 138715317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).