3-[[2-(azetidin-3-ylamino)-2-oxoethyl]amino]-5-(trifluoromethyl)indazole-1-carboxamide

C14H15F3N6O2 — CID 123686404

IUPAC3-[[2-(azetidin-3-ylamino)-2-oxoethyl]amino]-5-(trifluoromethyl)indazole-1-carboxamide
SMILESNC(=O)n1nc(NCC(=O)NC2CNC2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C14H15F3N6O2/c15-14(16,17)7-1-2-10-9(3-7)12(22-23(10)13(18)25)20-6-11(24)21-8-4-19-5-8/h1-3,8,19H,4-6H2,(H2,18,25)(H,20,22)(H,21,24)
InChIKeyXPWKNWTYRKGUCA-UHFFFAOYSA-N
MW356.31 g/mol
LogP0.48
Rot. Bonds4

About 3-[[2-(azetidin-3-ylamino)-2-oxoethyl]amino]-5-(trifluoromethyl)indazole-1-carboxamide

3-[[2-(azetidin-3-ylamino)-2-oxoethyl]amino]-5-(trifluoromethyl)indazole-1-carboxamide (PubChem CID 123686404) has the molecular formula C14H15F3N6O2 and a molecular weight of 356.31 g/mol. Its IUPAC name is 3-[[2-(azetidin-3-ylamino)-2-oxoethyl]amino]-5-(trifluoromethyl)indazole-1-carboxamide.

Molecular Properties

Compound Name3-[[2-(azetidin-3-ylamino)-2-oxoethyl]amino]-5-(trifluoromethyl)indazole-1-carboxamide
PubChem CID123686404
Molecular FormulaC14H15F3N6O2
Molecular Weight356.31 g/mol
Exact Mass356.12
IUPAC Name3-[[2-(azetidin-3-ylamino)-2-oxoethyl]amino]-5-(trifluoromethyl)indazole-1-carboxamide
SMILESNC(=O)n1nc(NCC(=O)NC2CNC2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C14H15F3N6O2/c15-14(16,17)7-1-2-10-9(3-7)12(22-23(10)13(18)25)20-6-11(24)21-8-4-19-5-8/h1-3,8,19H,4-6H2,(H2,18,25)(H,20,22)(H,21,24)
InChIKeyXPWKNWTYRKGUCA-UHFFFAOYSA-N
XLogP0.48
TPSA114.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(azetidin-3-ylamino)-2-oxoethyl]amino]-5-(trifluoromethyl)indazole-1-carboxamide?
The IUPAC name of 3-[[2-(azetidin-3-ylamino)-2-oxoethyl]amino]-5-(trifluoromethyl)indazole-1-carboxamide (CID 123686404) is 3-[[2-(azetidin-3-ylamino)-2-oxoethyl]amino]-5-(trifluoromethyl)indazole-1-carboxamide.
What is the SMILES notation for 3-[[2-(azetidin-3-ylamino)-2-oxoethyl]amino]-5-(trifluoromethyl)indazole-1-carboxamide?
The canonical SMILES for 3-[[2-(azetidin-3-ylamino)-2-oxoethyl]amino]-5-(trifluoromethyl)indazole-1-carboxamide is NC(=O)n1nc(NCC(=O)NC2CNC2)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 3-[[2-(azetidin-3-ylamino)-2-oxoethyl]amino]-5-(trifluoromethyl)indazole-1-carboxamide?
The InChIKey is XPWKNWTYRKGUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N6O2/c15-14(16,17)7-1-2-10-9(3-7)12(22-23(10)13(18)25)20-6-11(24)21-8-4-19-5-8/h1-3,8,19H,4-6H2,(H2,18,25)(H,20,22)(H,21,24).
What are the key properties of 3-[[2-(azetidin-3-ylamino)-2-oxoethyl]amino]-5-(trifluoromethyl)indazole-1-carboxamide?
3-[[2-(azetidin-3-ylamino)-2-oxoethyl]amino]-5-(trifluoromethyl)indazole-1-carboxamide has a molecular weight of 356.31 g/mol, XLogP of 0.48, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(azetidin-3-ylamino)-2-oxoethyl]amino]-5-(trifluoromethyl)indazole-1-carboxamide is sourced from PubChem (CID 123686404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).