2-amino-N-[4-(2-iodo-1-piperidin-4-ylethoxy)-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C20H21F3IN7O2 — CID 90448348

IUPAC2-amino-N-[4-(2-iodo-1-piperidin-4-ylethoxy)-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNc1nn2ccc(C(F)(F)F)nc2c1C(=O)Nc1cnccc1OC(CI)C1CCNCC1
InChIInChI=1S/C20H21F3IN7O2/c21-20(22,23)15-4-8-31-18(29-15)16(17(25)30-31)19(32)28-12-10-27-7-3-13(12)33-14(9-24)11-1-5-26-6-2-11/h3-4,7-8,10-11,14,26H,1-2,5-6,9H2,(H2,25,30)(H,28,32)
InChIKeyWSFBQFKMYVRVPS-UHFFFAOYSA-N
MW575.33 g/mol
LogP3.16
Rot. Bonds6

About 2-amino-N-[4-(2-iodo-1-piperidin-4-ylethoxy)-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[4-(2-iodo-1-piperidin-4-ylethoxy)-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 90448348) has the molecular formula C20H21F3IN7O2 and a molecular weight of 575.33 g/mol. Its IUPAC name is 2-amino-N-[4-(2-iodo-1-piperidin-4-ylethoxy)-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[4-(2-iodo-1-piperidin-4-ylethoxy)-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID90448348
Molecular FormulaC20H21F3IN7O2
Molecular Weight575.33 g/mol
Exact Mass575.08
IUPAC Name2-amino-N-[4-(2-iodo-1-piperidin-4-ylethoxy)-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNc1nn2ccc(C(F)(F)F)nc2c1C(=O)Nc1cnccc1OC(CI)C1CCNCC1
InChIInChI=1S/C20H21F3IN7O2/c21-20(22,23)15-4-8-31-18(29-15)16(17(25)30-31)19(32)28-12-10-27-7-3-13(12)33-14(9-24)11-1-5-26-6-2-11/h3-4,7-8,10-11,14,26H,1-2,5-6,9H2,(H2,25,30)(H,28,32)
InChIKeyWSFBQFKMYVRVPS-UHFFFAOYSA-N
XLogP3.16
TPSA119.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.33
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-(2-iodo-1-piperidin-4-ylethoxy)-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[4-(2-iodo-1-piperidin-4-ylethoxy)-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 90448348) is 2-amino-N-[4-(2-iodo-1-piperidin-4-ylethoxy)-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[4-(2-iodo-1-piperidin-4-ylethoxy)-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[4-(2-iodo-1-piperidin-4-ylethoxy)-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is Nc1nn2ccc(C(F)(F)F)nc2c1C(=O)Nc1cnccc1OC(CI)C1CCNCC1.
What is the InChIKey of 2-amino-N-[4-(2-iodo-1-piperidin-4-ylethoxy)-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is WSFBQFKMYVRVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3IN7O2/c21-20(22,23)15-4-8-31-18(29-15)16(17(25)30-31)19(32)28-12-10-27-7-3-13(12)33-14(9-24)11-1-5-26-6-2-11/h3-4,7-8,10-11,14,26H,1-2,5-6,9H2,(H2,25,30)(H,28,32).
What are the key properties of 2-amino-N-[4-(2-iodo-1-piperidin-4-ylethoxy)-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[4-(2-iodo-1-piperidin-4-ylethoxy)-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 575.33 g/mol, XLogP of 3.16, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-(2-iodo-1-piperidin-4-ylethoxy)-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 90448348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).