1-[4-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]phenyl]-3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one

C27H31FN6O2S — CID 178056850

About 1-[4-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]phenyl]-3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one

1-[4-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]phenyl]-3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one (PubChem CID 178056850) has the molecular formula C27H31FN6O2S and a molecular weight of 522.65 g/mol. Its IUPAC name is 1-[4-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]phenyl]-3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one.

Molecular Properties

• Compound Name: 1-[4-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]phenyl]-3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one
• PubChem CID: 178056850
• Molecular Formula: C27H31FN6O2S
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.22
• IUPAC Name: 1-[4-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]phenyl]-3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one
• SMILES: Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc(CN=S(C)(C)=O)cc4)c2=O)[C@H](C)NCC3)cc(C)c1F
• InChI: InChI=1S/C27H31FN6O2S/c1-17-14-22(15-18(2)25(17)28)34-26(24-19(3)29-11-10-23(24)31-34)33-13-12-32(27(33)35)21-8-6-20(7-9-21)16-30-37(4,5)36/h6-9,12-15,19,29H,10-11,16H2,1-5H3/t19-/m0/s1
• InChIKey: JCVIQKBKTXGACA-IBGZPJMESA-N
• XLogP: 4.00
• TPSA: 86.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]phenyl]-3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one?

The IUPAC name of 1-[4-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]phenyl]-3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one (CID 178056850) is 1-[4-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]phenyl]-3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one.

What is the SMILES notation for 1-[4-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]phenyl]-3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one?

The canonical SMILES for 1-[4-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]phenyl]-3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one is Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc(CN=S(C)(C)=O)cc4)c2=O)[C@H](C)NCC3)cc(C)c1F.

What is the InChIKey of 1-[4-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]phenyl]-3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one?

The InChIKey is JCVIQKBKTXGACA-IBGZPJMESA-N. The full InChI is InChI=1S/C27H31FN6O2S/c1-17-14-22(15-18(2)25(17)28)34-26(24-19(3)29-11-10-23(24)31-34)33-13-12-32(27(33)35)21-8-6-20(7-9-21)16-30-37(4,5)36/h6-9,12-15,19,29H,10-11,16H2,1-5H3/t19-/m0/s1.

What are the key properties of 1-[4-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]phenyl]-3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one?

1-[4-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]phenyl]-3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one has a molecular weight of 522.65 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]phenyl]-3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one is sourced from PubChem (CID 178056850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).