(2R)-4-[2-[[1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(3,4-difluorophenyl)-5-oxooxolane-2-carboxamide

C29H31F2N5O4 — CID 163582299

About (2R)-4-[2-[[1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(3,4-difluorophenyl)-5-oxooxolane-2-carboxamide

(2R)-4-[2-[[1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(3,4-difluorophenyl)-5-oxooxolane-2-carboxamide (PubChem CID 163582299) has the molecular formula C29H31F2N5O4 and a molecular weight of 551.59 g/mol. Its IUPAC name is (2R)-4-[2-[[1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(3,4-difluorophenyl)-5-oxooxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-4-[2-[[1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(3,4-difluorophenyl)-5-oxooxolane-2-carboxamide
• PubChem CID: 163582299
• Molecular Formula: C29H31F2N5O4
• Molecular Weight: 551.59 g/mol
• Exact Mass: 551.23
• IUPAC Name: (2R)-4-[2-[[1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(3,4-difluorophenyl)-5-oxooxolane-2-carboxamide
• SMILES: N#Cc1ccccc1N1CCC(N2CCC(NC(=O)CC3C(=O)O[C@@H](C(N)=O)C3c3ccc(F)c(F)c3)C2)CC1
• InChI: InChI=1S/C29H31F2N5O4/c30-22-6-5-17(13-23(22)31)26-21(29(39)40-27(26)28(33)38)14-25(37)34-19-7-10-36(16-19)20-8-11-35(12-9-20)24-4-2-1-3-18(24)15-32/h1-6,13,19-21,26-27H,7-12,14,16H2,(H2,33,38)(H,34,37)/t19?,21?,26?,27-/m1/s1
• InChIKey: GIOLQTLMSBJGMW-NLAIYONASA-N
• XLogP: 2.20
• TPSA: 128.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.59
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[2-[[1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(3,4-difluorophenyl)-5-oxooxolane-2-carboxamide?

The IUPAC name of (2R)-4-[2-[[1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(3,4-difluorophenyl)-5-oxooxolane-2-carboxamide (CID 163582299) is (2R)-4-[2-[[1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(3,4-difluorophenyl)-5-oxooxolane-2-carboxamide.

What is the SMILES notation for (2R)-4-[2-[[1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(3,4-difluorophenyl)-5-oxooxolane-2-carboxamide?

The canonical SMILES for (2R)-4-[2-[[1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(3,4-difluorophenyl)-5-oxooxolane-2-carboxamide is N#Cc1ccccc1N1CCC(N2CCC(NC(=O)CC3C(=O)O[C@@H](C(N)=O)C3c3ccc(F)c(F)c3)C2)CC1.

What is the InChIKey of (2R)-4-[2-[[1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(3,4-difluorophenyl)-5-oxooxolane-2-carboxamide?

The InChIKey is GIOLQTLMSBJGMW-NLAIYONASA-N. The full InChI is InChI=1S/C29H31F2N5O4/c30-22-6-5-17(13-23(22)31)26-21(29(39)40-27(26)28(33)38)14-25(37)34-19-7-10-36(16-19)20-8-11-35(12-9-20)24-4-2-1-3-18(24)15-32/h1-6,13,19-21,26-27H,7-12,14,16H2,(H2,33,38)(H,34,37)/t19?,21?,26?,27-/m1/s1.

What are the key properties of (2R)-4-[2-[[1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(3,4-difluorophenyl)-5-oxooxolane-2-carboxamide?

(2R)-4-[2-[[1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(3,4-difluorophenyl)-5-oxooxolane-2-carboxamide has a molecular weight of 551.59 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[2-[[1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(3,4-difluorophenyl)-5-oxooxolane-2-carboxamide is sourced from PubChem (CID 163582299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).