4-[2-oxo-10-(2,2,2-trifluoroethylcarbamoylamino)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid

C19H19F3N6O4 — CID 137053864

IUPAC4-[2-oxo-10-(2,2,2-trifluoroethylcarbamoylamino)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid
SMILESO=C(NCC(F)(F)F)Nc1cccc2nn3c(C4CCN(C(=O)O)CC4)cc(=O)[nH]c3c12
InChIInChI=1S/C19H19F3N6O4/c20-19(21,22)9-23-17(30)24-11-2-1-3-12-15(11)16-25-14(29)8-13(28(16)26-12)10-4-6-27(7-5-10)18(31)32/h1-3,8,10H,4-7,9H2,(H,25,29)(H,31,32)(H2,23,24,30)
InChIKeyJFOMGEJORDDTFO-UHFFFAOYSA-N
MW452.39 g/mol
LogP2.72
Rot. Bonds3

About 4-[2-oxo-10-(2,2,2-trifluoroethylcarbamoylamino)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid

4-[2-oxo-10-(2,2,2-trifluoroethylcarbamoylamino)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid (PubChem CID 137053864) has the molecular formula C19H19F3N6O4 and a molecular weight of 452.39 g/mol. Its IUPAC name is 4-[2-oxo-10-(2,2,2-trifluoroethylcarbamoylamino)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-oxo-10-(2,2,2-trifluoroethylcarbamoylamino)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid
PubChem CID137053864
Molecular FormulaC19H19F3N6O4
Molecular Weight452.39 g/mol
Exact Mass452.14
IUPAC Name4-[2-oxo-10-(2,2,2-trifluoroethylcarbamoylamino)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid
SMILESO=C(NCC(F)(F)F)Nc1cccc2nn3c(C4CCN(C(=O)O)CC4)cc(=O)[nH]c3c12
InChIInChI=1S/C19H19F3N6O4/c20-19(21,22)9-23-17(30)24-11-2-1-3-12-15(11)16-25-14(29)8-13(28(16)26-12)10-4-6-27(7-5-10)18(31)32/h1-3,8,10H,4-7,9H2,(H,25,29)(H,31,32)(H2,23,24,30)
InChIKeyJFOMGEJORDDTFO-UHFFFAOYSA-N
XLogP2.72
TPSA131.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-10-(2,2,2-trifluoroethylcarbamoylamino)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-oxo-10-(2,2,2-trifluoroethylcarbamoylamino)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid (CID 137053864) is 4-[2-oxo-10-(2,2,2-trifluoroethylcarbamoylamino)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-oxo-10-(2,2,2-trifluoroethylcarbamoylamino)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-oxo-10-(2,2,2-trifluoroethylcarbamoylamino)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid is O=C(NCC(F)(F)F)Nc1cccc2nn3c(C4CCN(C(=O)O)CC4)cc(=O)[nH]c3c12.
What is the InChIKey of 4-[2-oxo-10-(2,2,2-trifluoroethylcarbamoylamino)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid?
The InChIKey is JFOMGEJORDDTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O4/c20-19(21,22)9-23-17(30)24-11-2-1-3-12-15(11)16-25-14(29)8-13(28(16)26-12)10-4-6-27(7-5-10)18(31)32/h1-3,8,10H,4-7,9H2,(H,25,29)(H,31,32)(H2,23,24,30).
What are the key properties of 4-[2-oxo-10-(2,2,2-trifluoroethylcarbamoylamino)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid?
4-[2-oxo-10-(2,2,2-trifluoroethylcarbamoylamino)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid has a molecular weight of 452.39 g/mol, XLogP of 2.72, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-10-(2,2,2-trifluoroethylcarbamoylamino)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 137053864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).