[3-[[2-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-2-oxoethyl]amino]-3-oxopropyl] benzotriazole-1-carboxylate

C29H25F2N9O6 — CID 177133704

About [3-[[2-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-2-oxoethyl]amino]-3-oxopropyl] benzotriazole-1-carboxylate

[3-[[2-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-2-oxoethyl]amino]-3-oxopropyl] benzotriazole-1-carboxylate (PubChem CID 177133704) has the molecular formula C29H25F2N9O6 and a molecular weight of 633.57 g/mol. Its IUPAC name is [3-[[2-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-2-oxoethyl]amino]-3-oxopropyl] benzotriazole-1-carboxylate.

Molecular Properties

• Compound Name: [3-[[2-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-2-oxoethyl]amino]-3-oxopropyl] benzotriazole-1-carboxylate
• PubChem CID: 177133704
• Molecular Formula: C29H25F2N9O6
• Molecular Weight: 633.57 g/mol
• Exact Mass: 633.19
• IUPAC Name: [3-[[2-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-2-oxoethyl]amino]-3-oxopropyl] benzotriazole-1-carboxylate
• SMILES: N#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2c(NC(=O)CNC(=O)CCOC(=O)n3nnc4ccccc43)cccc12
• InChI: InChI=1S/C29H25F2N9O6/c30-29(31)12-17(13-32)39(16-29)25(43)15-35-27(44)19-8-10-33-26-18(19)4-3-6-21(26)36-24(42)14-34-23(41)9-11-46-28(45)40-22-7-2-1-5-20(22)37-38-40/h1-8,10,17H,9,11-12,14-16H2,(H,34,41)(H,35,44)(H,36,42)
• InChIKey: BORLRSZWSMQRDJ-UHFFFAOYSA-N
• XLogP: 1.60
• TPSA: 201.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.57
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-2-oxoethyl]amino]-3-oxopropyl] benzotriazole-1-carboxylate?

The IUPAC name of [3-[[2-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-2-oxoethyl]amino]-3-oxopropyl] benzotriazole-1-carboxylate (CID 177133704) is [3-[[2-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-2-oxoethyl]amino]-3-oxopropyl] benzotriazole-1-carboxylate.

What is the SMILES notation for [3-[[2-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-2-oxoethyl]amino]-3-oxopropyl] benzotriazole-1-carboxylate?

The canonical SMILES for [3-[[2-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-2-oxoethyl]amino]-3-oxopropyl] benzotriazole-1-carboxylate is N#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2c(NC(=O)CNC(=O)CCOC(=O)n3nnc4ccccc43)cccc12.

What is the InChIKey of [3-[[2-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-2-oxoethyl]amino]-3-oxopropyl] benzotriazole-1-carboxylate?

The InChIKey is BORLRSZWSMQRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N9O6/c30-29(31)12-17(13-32)39(16-29)25(43)15-35-27(44)19-8-10-33-26-18(19)4-3-6-21(26)36-24(42)14-34-23(41)9-11-46-28(45)40-22-7-2-1-5-20(22)37-38-40/h1-8,10,17H,9,11-12,14-16H2,(H,34,41)(H,35,44)(H,36,42).

What are the key properties of [3-[[2-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-2-oxoethyl]amino]-3-oxopropyl] benzotriazole-1-carboxylate?

[3-[[2-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-2-oxoethyl]amino]-3-oxopropyl] benzotriazole-1-carboxylate has a molecular weight of 633.57 g/mol, XLogP of 1.60, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-2-oxoethyl]amino]-3-oxopropyl] benzotriazole-1-carboxylate is sourced from PubChem (CID 177133704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).