N-[5-[1-[3-(cyanomethyl)-1-(2-methoxyacetyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide

C20H21N9O3 — CID 122667438

IUPACN-[5-[1-[3-(cyanomethyl)-1-(2-methoxyacetyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide
SMILESCOCC(=O)N1CC(CC#N)(n2cc(-c3nccc4nc(NC(=O)C5CC5)nn34)cn2)C1
InChIInChI=1S/C20H21N9O3/c1-32-10-16(30)27-11-20(12-27,5-6-21)28-9-14(8-23-28)17-22-7-4-15-24-19(26-29(15)17)25-18(31)13-2-3-13/h4,7-9,13H,2-3,5,10-12H2,1H3,(H,25,26,31)
InChIKeyGBZXIPXPQWLPDX-UHFFFAOYSA-N
MW435.45 g/mol
LogP0.43
Rot. Bonds7

About N-[5-[1-[3-(cyanomethyl)-1-(2-methoxyacetyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide

N-[5-[1-[3-(cyanomethyl)-1-(2-methoxyacetyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide (PubChem CID 122667438) has the molecular formula C20H21N9O3 and a molecular weight of 435.45 g/mol. Its IUPAC name is N-[5-[1-[3-(cyanomethyl)-1-(2-methoxyacetyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[1-[3-(cyanomethyl)-1-(2-methoxyacetyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide
PubChem CID122667438
Molecular FormulaC20H21N9O3
Molecular Weight435.45 g/mol
Exact Mass435.18
IUPAC NameN-[5-[1-[3-(cyanomethyl)-1-(2-methoxyacetyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide
SMILESCOCC(=O)N1CC(CC#N)(n2cc(-c3nccc4nc(NC(=O)C5CC5)nn34)cn2)C1
InChIInChI=1S/C20H21N9O3/c1-32-10-16(30)27-11-20(12-27,5-6-21)28-9-14(8-23-28)17-22-7-4-15-24-19(26-29(15)17)25-18(31)13-2-3-13/h4,7-9,13H,2-3,5,10-12H2,1H3,(H,25,26,31)
InChIKeyGBZXIPXPQWLPDX-UHFFFAOYSA-N
XLogP0.43
TPSA143.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[3-(cyanomethyl)-1-(2-methoxyacetyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[1-[3-(cyanomethyl)-1-(2-methoxyacetyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide (CID 122667438) is N-[5-[1-[3-(cyanomethyl)-1-(2-methoxyacetyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[1-[3-(cyanomethyl)-1-(2-methoxyacetyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[1-[3-(cyanomethyl)-1-(2-methoxyacetyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide is COCC(=O)N1CC(CC#N)(n2cc(-c3nccc4nc(NC(=O)C5CC5)nn34)cn2)C1.
What is the InChIKey of N-[5-[1-[3-(cyanomethyl)-1-(2-methoxyacetyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide?
The InChIKey is GBZXIPXPQWLPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N9O3/c1-32-10-16(30)27-11-20(12-27,5-6-21)28-9-14(8-23-28)17-22-7-4-15-24-19(26-29(15)17)25-18(31)13-2-3-13/h4,7-9,13H,2-3,5,10-12H2,1H3,(H,25,26,31).
What are the key properties of N-[5-[1-[3-(cyanomethyl)-1-(2-methoxyacetyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide?
N-[5-[1-[3-(cyanomethyl)-1-(2-methoxyacetyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide has a molecular weight of 435.45 g/mol, XLogP of 0.43, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-[3-(cyanomethyl)-1-(2-methoxyacetyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 122667438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).