(R)-N-[(4S)-1'-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[4,6-dihydropyrrolo[1,2-c]triazole-5,4'-piperidine]-4-yl]-2-methylpropane-2-sulfinamide

C29H35Cl2N9O2S — CID 165387951

About (R)-N-[(4S)-1'-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[4,6-dihydropyrrolo[1,2-c]triazole-5,4'-piperidine]-4-yl]-2-methylpropane-2-sulfinamide

(R)-N-[(4S)-1'-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[4,6-dihydropyrrolo[1,2-c]triazole-5,4'-piperidine]-4-yl]-2-methylpropane-2-sulfinamide (PubChem CID 165387951) has the molecular formula C29H35Cl2N9O2S and a molecular weight of 644.63 g/mol. Its IUPAC name is (R)-N-[(4S)-1'-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[4,6-dihydropyrrolo[1,2-c]triazole-5,4'-piperidine]-4-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: (R)-N-[(4S)-1'-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[4,6-dihydropyrrolo[1,2-c]triazole-5,4'-piperidine]-4-yl]-2-methylpropane-2-sulfinamide
• PubChem CID: 165387951
• Molecular Formula: C29H35Cl2N9O2S
• Molecular Weight: 644.63 g/mol
• Exact Mass: 643.20
• IUPAC Name: (R)-N-[(4S)-1'-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[4,6-dihydropyrrolo[1,2-c]triazole-5,4'-piperidine]-4-yl]-2-methylpropane-2-sulfinamide
• SMILES: CC(C)(C)[S@@](=O)N[C@@H]1c2cnnn2CC12CCN(c1cnc3c(-c4cccc(Cl)c4Cl)nn(C4CCCCO4)c3n1)CC2
• InChI: InChI=1S/C29H35Cl2N9O2S/c1-28(2,3)43(41)36-26-20-15-33-37-39(20)17-29(26)10-12-38(13-11-29)21-16-32-25-24(18-7-6-8-19(30)23(18)31)35-40(27(25)34-21)22-9-4-5-14-42-22/h6-8,15-16,22,26,36H,4-5,9-14,17H2,1-3H3/t22?,26-,43-/m1/s1
• InChIKey: IKQKHPFRUDXNGA-KFRVKBLGSA-N
• XLogP: 5.48
• TPSA: 115.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.63
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(4S)-1'-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[4,6-dihydropyrrolo[1,2-c]triazole-5,4'-piperidine]-4-yl]-2-methylpropane-2-sulfinamide?

The IUPAC name of (R)-N-[(4S)-1'-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[4,6-dihydropyrrolo[1,2-c]triazole-5,4'-piperidine]-4-yl]-2-methylpropane-2-sulfinamide (CID 165387951) is (R)-N-[(4S)-1'-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[4,6-dihydropyrrolo[1,2-c]triazole-5,4'-piperidine]-4-yl]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for (R)-N-[(4S)-1'-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[4,6-dihydropyrrolo[1,2-c]triazole-5,4'-piperidine]-4-yl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for (R)-N-[(4S)-1'-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[4,6-dihydropyrrolo[1,2-c]triazole-5,4'-piperidine]-4-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)N[C@@H]1c2cnnn2CC12CCN(c1cnc3c(-c4cccc(Cl)c4Cl)nn(C4CCCCO4)c3n1)CC2.

What is the InChIKey of (R)-N-[(4S)-1'-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[4,6-dihydropyrrolo[1,2-c]triazole-5,4'-piperidine]-4-yl]-2-methylpropane-2-sulfinamide?

The InChIKey is IKQKHPFRUDXNGA-KFRVKBLGSA-N. The full InChI is InChI=1S/C29H35Cl2N9O2S/c1-28(2,3)43(41)36-26-20-15-33-37-39(20)17-29(26)10-12-38(13-11-29)21-16-32-25-24(18-7-6-8-19(30)23(18)31)35-40(27(25)34-21)22-9-4-5-14-42-22/h6-8,15-16,22,26,36H,4-5,9-14,17H2,1-3H3/t22?,26-,43-/m1/s1.

What are the key properties of (R)-N-[(4S)-1'-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[4,6-dihydropyrrolo[1,2-c]triazole-5,4'-piperidine]-4-yl]-2-methylpropane-2-sulfinamide?

(R)-N-[(4S)-1'-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[4,6-dihydropyrrolo[1,2-c]triazole-5,4'-piperidine]-4-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 644.63 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-N-[(4S)-1'-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[4,6-dihydropyrrolo[1,2-c]triazole-5,4'-piperidine]-4-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 165387951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).