2,2-difluoroethyl 4-[4-carbamoyl-3-[(6-cyclobutyloxy-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

C23H27F2N7O4 — CID 89473534

IUPAC2,2-difluoroethyl 4-[4-carbamoyl-3-[(6-cyclobutyloxy-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(OC4CCC4)nc3)n2)CCN(C(=O)OCC(F)F)CC1
InChIInChI=1S/C23H27F2N7O4/c24-18(25)14-35-22(34)31-10-7-23(6-9-26,8-11-31)32-13-17(20(27)33)21(30-32)29-15-4-5-19(28-12-15)36-16-2-1-3-16/h4-5,12-13,16,18H,1-3,6-8,10-11,14H2,(H2,27,33)(H,29,30)
InChIKeyYTFJZMYUXRYQIE-UHFFFAOYSA-N
MW503.51 g/mol
LogP3.16
Rot. Bonds9

About 2,2-difluoroethyl 4-[4-carbamoyl-3-[(6-cyclobutyloxy-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

2,2-difluoroethyl 4-[4-carbamoyl-3-[(6-cyclobutyloxy-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 89473534) has the molecular formula C23H27F2N7O4 and a molecular weight of 503.51 g/mol. Its IUPAC name is 2,2-difluoroethyl 4-[4-carbamoyl-3-[(6-cyclobutyloxy-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name2,2-difluoroethyl 4-[4-carbamoyl-3-[(6-cyclobutyloxy-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
PubChem CID89473534
Molecular FormulaC23H27F2N7O4
Molecular Weight503.51 g/mol
Exact Mass503.21
IUPAC Name2,2-difluoroethyl 4-[4-carbamoyl-3-[(6-cyclobutyloxy-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(OC4CCC4)nc3)n2)CCN(C(=O)OCC(F)F)CC1
InChIInChI=1S/C23H27F2N7O4/c24-18(25)14-35-22(34)31-10-7-23(6-9-26,8-11-31)32-13-17(20(27)33)21(30-32)29-15-4-5-19(28-12-15)36-16-2-1-3-16/h4-5,12-13,16,18H,1-3,6-8,10-11,14H2,(H2,27,33)(H,29,30)
InChIKeyYTFJZMYUXRYQIE-UHFFFAOYSA-N
XLogP3.16
TPSA148.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.51
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl 4-[4-carbamoyl-3-[(6-cyclobutyloxy-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of 2,2-difluoroethyl 4-[4-carbamoyl-3-[(6-cyclobutyloxy-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (CID 89473534) is 2,2-difluoroethyl 4-[4-carbamoyl-3-[(6-cyclobutyloxy-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for 2,2-difluoroethyl 4-[4-carbamoyl-3-[(6-cyclobutyloxy-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for 2,2-difluoroethyl 4-[4-carbamoyl-3-[(6-cyclobutyloxy-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is N#CCC1(n2cc(C(N)=O)c(Nc3ccc(OC4CCC4)nc3)n2)CCN(C(=O)OCC(F)F)CC1.
What is the InChIKey of 2,2-difluoroethyl 4-[4-carbamoyl-3-[(6-cyclobutyloxy-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is YTFJZMYUXRYQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N7O4/c24-18(25)14-35-22(34)31-10-7-23(6-9-26,8-11-31)32-13-17(20(27)33)21(30-32)29-15-4-5-19(28-12-15)36-16-2-1-3-16/h4-5,12-13,16,18H,1-3,6-8,10-11,14H2,(H2,27,33)(H,29,30).
What are the key properties of 2,2-difluoroethyl 4-[4-carbamoyl-3-[(6-cyclobutyloxy-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
2,2-difluoroethyl 4-[4-carbamoyl-3-[(6-cyclobutyloxy-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 503.51 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl 4-[4-carbamoyl-3-[(6-cyclobutyloxy-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 89473534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).