5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C18H17F3N6O3 — CID 154678780

IUPAC5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(Nc2cccc3c2OCCO3)nc2c(C(=O)NCC(F)(F)F)cnn12
InChIInChI=1S/C18H17F3N6O3/c1-22-14-7-13(25-11-3-2-4-12-15(11)30-6-5-29-12)26-16-10(8-24-27(14)16)17(28)23-9-18(19,20)21/h2-4,7-8,22H,5-6,9H2,1H3,(H,23,28)(H,25,26)
InChIKeyHLHNUKDQUHAQEY-UHFFFAOYSA-N
MW422.37 g/mol
LogP2.58
Rot. Bonds5

About 5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 154678780) has the molecular formula C18H17F3N6O3 and a molecular weight of 422.37 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID154678780
Molecular FormulaC18H17F3N6O3
Molecular Weight422.37 g/mol
Exact Mass422.13
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(Nc2cccc3c2OCCO3)nc2c(C(=O)NCC(F)(F)F)cnn12
InChIInChI=1S/C18H17F3N6O3/c1-22-14-7-13(25-11-3-2-4-12-15(11)30-6-5-29-12)26-16-10(8-24-27(14)16)17(28)23-9-18(19,20)21/h2-4,7-8,22H,5-6,9H2,1H3,(H,23,28)(H,25,26)
InChIKeyHLHNUKDQUHAQEY-UHFFFAOYSA-N
XLogP2.58
TPSA101.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 154678780) is 5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(Nc2cccc3c2OCCO3)nc2c(C(=O)NCC(F)(F)F)cnn12.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is HLHNUKDQUHAQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O3/c1-22-14-7-13(25-11-3-2-4-12-15(11)30-6-5-29-12)26-16-10(8-24-27(14)16)17(28)23-9-18(19,20)21/h2-4,7-8,22H,5-6,9H2,1H3,(H,23,28)(H,25,26).
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 422.37 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 154678780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).