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

C22H25F2N7O3 — CID 89473535

IUPAC2,2-difluoroethyl 4-[4-carbamoyl-3-[(6-cyclopropyl-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(C4CC4)nc3)n2)CCN(C(=O)OCC(F)F)CC1
InChIInChI=1S/C22H25F2N7O3/c23-18(24)13-34-21(33)30-9-6-22(5-8-25,7-10-30)31-12-16(19(26)32)20(29-31)28-15-3-4-17(27-11-15)14-1-2-14/h3-4,11-12,14,18H,1-2,5-7,9-10,13H2,(H2,26,32)(H,28,29)
InChIKeyQOWCWNRVSDPAFZ-UHFFFAOYSA-N
MW473.48 g/mol
LogP3.10
Rot. Bonds8

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

2,2-difluoroethyl 4-[4-carbamoyl-3-[(6-cyclopropyl-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 89473535) has the molecular formula C22H25F2N7O3 and a molecular weight of 473.48 g/mol. Its IUPAC name is 2,2-difluoroethyl 4-[4-carbamoyl-3-[(6-cyclopropyl-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name2,2-difluoroethyl 4-[4-carbamoyl-3-[(6-cyclopropyl-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
PubChem CID89473535
Molecular FormulaC22H25F2N7O3
Molecular Weight473.48 g/mol
Exact Mass473.20
IUPAC Name2,2-difluoroethyl 4-[4-carbamoyl-3-[(6-cyclopropyl-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(C4CC4)nc3)n2)CCN(C(=O)OCC(F)F)CC1
InChIInChI=1S/C22H25F2N7O3/c23-18(24)13-34-21(33)30-9-6-22(5-8-25,7-10-30)31-12-16(19(26)32)20(29-31)28-15-3-4-17(27-11-15)14-1-2-14/h3-4,11-12,14,18H,1-2,5-7,9-10,13H2,(H2,26,32)(H,28,29)
InChIKeyQOWCWNRVSDPAFZ-UHFFFAOYSA-N
XLogP3.10
TPSA139.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl 4-[4-carbamoyl-3-[(6-cyclopropyl-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of 2,2-difluoroethyl 4-[4-carbamoyl-3-[(6-cyclopropyl-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (CID 89473535) is 2,2-difluoroethyl 4-[4-carbamoyl-3-[(6-cyclopropyl-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-cyclopropyl-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for 2,2-difluoroethyl 4-[4-carbamoyl-3-[(6-cyclopropyl-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is N#CCC1(n2cc(C(N)=O)c(Nc3ccc(C4CC4)nc3)n2)CCN(C(=O)OCC(F)F)CC1.
What is the InChIKey of 2,2-difluoroethyl 4-[4-carbamoyl-3-[(6-cyclopropyl-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is QOWCWNRVSDPAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N7O3/c23-18(24)13-34-21(33)30-9-6-22(5-8-25,7-10-30)31-12-16(19(26)32)20(29-31)28-15-3-4-17(27-11-15)14-1-2-14/h3-4,11-12,14,18H,1-2,5-7,9-10,13H2,(H2,26,32)(H,28,29).
What are the key properties of 2,2-difluoroethyl 4-[4-carbamoyl-3-[(6-cyclopropyl-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
2,2-difluoroethyl 4-[4-carbamoyl-3-[(6-cyclopropyl-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 473.48 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl 4-[4-carbamoyl-3-[(6-cyclopropyl-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 89473535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).