(S)-N-[(1R)-1-(3,4-difluorophenyl)-2,2-difluoro-1-[5-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)-2-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide

C29H32F4N4O2S — CID 123707733

About (S)-N-[(1R)-1-(3,4-difluorophenyl)-2,2-difluoro-1-[5-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)-2-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide

(S)-N-[(1R)-1-(3,4-difluorophenyl)-2,2-difluoro-1-[5-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)-2-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 123707733) has the molecular formula C29H32F4N4O2S and a molecular weight of 576.66 g/mol. Its IUPAC name is (S)-N-[(1R)-1-(3,4-difluorophenyl)-2,2-difluoro-1-[5-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)-2-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: (S)-N-[(1R)-1-(3,4-difluorophenyl)-2,2-difluoro-1-[5-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)-2-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide
• PubChem CID: 123707733
• Molecular Formula: C29H32F4N4O2S
• Molecular Weight: 576.66 g/mol
• Exact Mass: 576.22
• IUPAC Name: (S)-N-[(1R)-1-(3,4-difluorophenyl)-2,2-difluoro-1-[5-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)-2-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide
• SMILES: CC(C)(C)[S@](=O)N[C@](c1ccc(F)c(F)c1)(c1ccc(CN2CCC3(CC2)OCc2ccncc23)cn1)C(F)F
• InChI: InChI=1S/C29H32F4N4O2S/c1-27(2,3)40(38)36-29(26(32)33,21-5-6-23(30)24(31)14-21)25-7-4-19(15-35-25)17-37-12-9-28(10-13-37)22-16-34-11-8-20(22)18-39-28/h4-8,11,14-16,26,36H,9-10,12-13,17-18H2,1-3H3/t29-,40+/m1/s1
• InChIKey: USJONKCVPJVZJC-VFHLRKMQSA-N
• XLogP: 5.34
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.66
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(1R)-1-(3,4-difluorophenyl)-2,2-difluoro-1-[5-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)-2-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide?

The IUPAC name of (S)-N-[(1R)-1-(3,4-difluorophenyl)-2,2-difluoro-1-[5-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)-2-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide (CID 123707733) is (S)-N-[(1R)-1-(3,4-difluorophenyl)-2,2-difluoro-1-[5-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)-2-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for (S)-N-[(1R)-1-(3,4-difluorophenyl)-2,2-difluoro-1-[5-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)-2-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for (S)-N-[(1R)-1-(3,4-difluorophenyl)-2,2-difluoro-1-[5-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)-2-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@](=O)N[C@](c1ccc(F)c(F)c1)(c1ccc(CN2CCC3(CC2)OCc2ccncc23)cn1)C(F)F.

What is the InChIKey of (S)-N-[(1R)-1-(3,4-difluorophenyl)-2,2-difluoro-1-[5-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)-2-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide?

The InChIKey is USJONKCVPJVZJC-VFHLRKMQSA-N. The full InChI is InChI=1S/C29H32F4N4O2S/c1-27(2,3)40(38)36-29(26(32)33,21-5-6-23(30)24(31)14-21)25-7-4-19(15-35-25)17-37-12-9-28(10-13-37)22-16-34-11-8-20(22)18-39-28/h4-8,11,14-16,26,36H,9-10,12-13,17-18H2,1-3H3/t29-,40+/m1/s1.

What are the key properties of (S)-N-[(1R)-1-(3,4-difluorophenyl)-2,2-difluoro-1-[5-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)-2-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide?

(S)-N-[(1R)-1-(3,4-difluorophenyl)-2,2-difluoro-1-[5-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)-2-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 576.66 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-N-[(1R)-1-(3,4-difluorophenyl)-2,2-difluoro-1-[5-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)-2-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 123707733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).