2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[(5-fluoro-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

C19H19F4N7O3 — CID 89473645

IUPAC2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[(5-fluoro-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3cncc(F)c3)n2)CCN(C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C19H19F4N7O3/c20-12-7-13(9-26-8-12)27-16-14(15(25)31)10-30(28-16)18(1-4-24)2-5-29(6-3-18)17(32)33-11-19(21,22)23/h7-10H,1-3,5-6,11H2,(H2,25,31)(H,27,28)
InChIKeyXYNOHOVHMDBTRW-UHFFFAOYSA-N
MW469.40 g/mol
LogP2.66
Rot. Bonds6

About 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[(5-fluoro-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[(5-fluoro-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 89473645) has the molecular formula C19H19F4N7O3 and a molecular weight of 469.40 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[(5-fluoro-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[(5-fluoro-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
PubChem CID89473645
Molecular FormulaC19H19F4N7O3
Molecular Weight469.40 g/mol
Exact Mass469.15
IUPAC Name2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[(5-fluoro-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3cncc(F)c3)n2)CCN(C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C19H19F4N7O3/c20-12-7-13(9-26-8-12)27-16-14(15(25)31)10-30(28-16)18(1-4-24)2-5-29(6-3-18)17(32)33-11-19(21,22)23/h7-10H,1-3,5-6,11H2,(H2,25,31)(H,27,28)
InChIKeyXYNOHOVHMDBTRW-UHFFFAOYSA-N
XLogP2.66
TPSA139.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.40
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[(5-fluoro-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[(5-fluoro-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (CID 89473645) is 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[(5-fluoro-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[(5-fluoro-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[(5-fluoro-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is N#CCC1(n2cc(C(N)=O)c(Nc3cncc(F)c3)n2)CCN(C(=O)OCC(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[(5-fluoro-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is XYNOHOVHMDBTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F4N7O3/c20-12-7-13(9-26-8-12)27-16-14(15(25)31)10-30(28-16)18(1-4-24)2-5-29(6-3-18)17(32)33-11-19(21,22)23/h7-10H,1-3,5-6,11H2,(H2,25,31)(H,27,28).
What are the key properties of 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[(5-fluoro-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[(5-fluoro-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 469.40 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[(5-fluoro-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 89473645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).