[1-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-3-pyridinyl]piperidin-4-yl] carbamate

C19H22F2N6O4 — CID 175080688

About [1-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-3-pyridinyl]piperidin-4-yl] carbamate

[1-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-3-pyridinyl]piperidin-4-yl] carbamate (PubChem CID 175080688) has the molecular formula C19H22F2N6O4 and a molecular weight of 436.42 g/mol. Its IUPAC name is [1-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-3-pyridinyl]piperidin-4-yl] carbamate.

Molecular Properties

• Compound Name: [1-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-3-pyridinyl]piperidin-4-yl] carbamate
• PubChem CID: 175080688
• Molecular Formula: C19H22F2N6O4
• Molecular Weight: 436.42 g/mol
• Exact Mass: 436.17
• IUPAC Name: [1-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-3-pyridinyl]piperidin-4-yl] carbamate
• SMILES: N#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccncc1N1CCC(OC(N)=O)CC1
• InChI: InChI=1S/C19H22F2N6O4/c20-19(21)7-12(8-22)27(11-19)16(28)10-25-17(29)14-1-4-24-9-15(14)26-5-2-13(3-6-26)31-18(23)30/h1,4,9,12-13H,2-3,5-7,10-11H2,(H2,23,30)(H,25,29)
• InChIKey: IDSBBDUJHWDTBB-UHFFFAOYSA-N
• XLogP: 0.64
• TPSA: 141.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.42
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-3-pyridinyl]piperidin-4-yl] carbamate?

The IUPAC name of [1-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-3-pyridinyl]piperidin-4-yl] carbamate (CID 175080688) is [1-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-3-pyridinyl]piperidin-4-yl] carbamate.

What is the SMILES notation for [1-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-3-pyridinyl]piperidin-4-yl] carbamate?

The canonical SMILES for [1-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-3-pyridinyl]piperidin-4-yl] carbamate is N#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccncc1N1CCC(OC(N)=O)CC1.

What is the InChIKey of [1-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-3-pyridinyl]piperidin-4-yl] carbamate?

The InChIKey is IDSBBDUJHWDTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N6O4/c20-19(21)7-12(8-22)27(11-19)16(28)10-25-17(29)14-1-4-24-9-15(14)26-5-2-13(3-6-26)31-18(23)30/h1,4,9,12-13H,2-3,5-7,10-11H2,(H2,23,30)(H,25,29).

What are the key properties of [1-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-3-pyridinyl]piperidin-4-yl] carbamate?

[1-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-3-pyridinyl]piperidin-4-yl] carbamate has a molecular weight of 436.42 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-3-pyridinyl]piperidin-4-yl] carbamate is sourced from PubChem (CID 175080688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).