tert-butyl 4-[[[(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-1-methoxy-1-oxopropan-2-yl]amino]methyl]-3,5-difluorobenzoate

C32H28ClF2N3O4 — CID 172754659

About tert-butyl 4-[[[(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-1-methoxy-1-oxopropan-2-yl]amino]methyl]-3,5-difluorobenzoate

tert-butyl 4-[[[(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-1-methoxy-1-oxopropan-2-yl]amino]methyl]-3,5-difluorobenzoate (PubChem CID 172754659) has the molecular formula C32H28ClF2N3O4 and a molecular weight of 592.04 g/mol. Its IUPAC name is tert-butyl 4-[[[(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-1-methoxy-1-oxopropan-2-yl]amino]methyl]-3,5-difluorobenzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[[[(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-1-methoxy-1-oxopropan-2-yl]amino]methyl]-3,5-difluorobenzoate
• PubChem CID: 172754659
• Molecular Formula: C32H28ClF2N3O4
• Molecular Weight: 592.04 g/mol
• Exact Mass: 591.17
• IUPAC Name: tert-butyl 4-[[[(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-1-methoxy-1-oxopropan-2-yl]amino]methyl]-3,5-difluorobenzoate
• SMILES: COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2Cl)c2ncccc12)NCc1c(F)cc(C(=O)OC(C)(C)C)cc1F
• InChI: InChI=1S/C32H28ClF2N3O4/c1-32(2,3)42-30(39)20-13-26(34)24(27(35)14-20)17-38-28(31(40)41-4)15-19-8-10-23(29-21(19)6-5-11-37-29)22-9-7-18(16-36)12-25(22)33/h5-14,28,38H,15,17H2,1-4H3/t28-/m0/s1
• InChIKey: KVUIVZFPYMYAGV-NDEPHWFRSA-N
• XLogP: 6.53
• TPSA: 101.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.04
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-1-methoxy-1-oxopropan-2-yl]amino]methyl]-3,5-difluorobenzoate?

The IUPAC name of tert-butyl 4-[[[(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-1-methoxy-1-oxopropan-2-yl]amino]methyl]-3,5-difluorobenzoate (CID 172754659) is tert-butyl 4-[[[(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-1-methoxy-1-oxopropan-2-yl]amino]methyl]-3,5-difluorobenzoate.

What is the SMILES notation for tert-butyl 4-[[[(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-1-methoxy-1-oxopropan-2-yl]amino]methyl]-3,5-difluorobenzoate?

The canonical SMILES for tert-butyl 4-[[[(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-1-methoxy-1-oxopropan-2-yl]amino]methyl]-3,5-difluorobenzoate is COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2Cl)c2ncccc12)NCc1c(F)cc(C(=O)OC(C)(C)C)cc1F.

What is the InChIKey of tert-butyl 4-[[[(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-1-methoxy-1-oxopropan-2-yl]amino]methyl]-3,5-difluorobenzoate?

The InChIKey is KVUIVZFPYMYAGV-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H28ClF2N3O4/c1-32(2,3)42-30(39)20-13-26(34)24(27(35)14-20)17-38-28(31(40)41-4)15-19-8-10-23(29-21(19)6-5-11-37-29)22-9-7-18(16-36)12-25(22)33/h5-14,28,38H,15,17H2,1-4H3/t28-/m0/s1.

What are the key properties of tert-butyl 4-[[[(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-1-methoxy-1-oxopropan-2-yl]amino]methyl]-3,5-difluorobenzoate?

tert-butyl 4-[[[(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-1-methoxy-1-oxopropan-2-yl]amino]methyl]-3,5-difluorobenzoate has a molecular weight of 592.04 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[[(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-1-methoxy-1-oxopropan-2-yl]amino]methyl]-3,5-difluorobenzoate is sourced from PubChem (CID 172754659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).