tert-butyl N-[1-[3-[(2-chloro-3-fluoro-4-pyridinyl)sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate

C29H33ClFN7O3S — CID 142484932

About tert-butyl N-[1-[3-[(2-chloro-3-fluoro-4-pyridinyl)sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate

tert-butyl N-[1-[3-[(2-chloro-3-fluoro-4-pyridinyl)sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate (PubChem CID 142484932) has the molecular formula C29H33ClFN7O3S and a molecular weight of 614.15 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[(2-chloro-3-fluoro-4-pyridinyl)sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[3-[(2-chloro-3-fluoro-4-pyridinyl)sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
• PubChem CID: 142484932
• Molecular Formula: C29H33ClFN7O3S
• Molecular Weight: 614.15 g/mol
• Exact Mass: 613.20
• IUPAC Name: tert-butyl N-[1-[3-[(2-chloro-3-fluoro-4-pyridinyl)sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
• SMILES: COc1ccc(Cn2nc(Sc3ccnc(Cl)c3F)c3ncc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)nc32)cc1
• InChI: InChI=1S/C29H33ClFN7O3S/c1-28(2,3)41-27(39)35-29(4)11-14-37(15-12-29)21-16-33-23-25(34-21)38(17-18-6-8-19(40-5)9-7-18)36-26(23)42-20-10-13-32-24(30)22(20)31/h6-10,13,16H,11-12,14-15,17H2,1-5H3,(H,35,39)
• InChIKey: CRZWHCIRDBBPAL-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 107.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.15
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[(2-chloro-3-fluoro-4-pyridinyl)sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[3-[(2-chloro-3-fluoro-4-pyridinyl)sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate (CID 142484932) is tert-butyl N-[1-[3-[(2-chloro-3-fluoro-4-pyridinyl)sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[3-[(2-chloro-3-fluoro-4-pyridinyl)sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[3-[(2-chloro-3-fluoro-4-pyridinyl)sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate is COc1ccc(Cn2nc(Sc3ccnc(Cl)c3F)c3ncc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)nc32)cc1.

What is the InChIKey of tert-butyl N-[1-[3-[(2-chloro-3-fluoro-4-pyridinyl)sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate?

The InChIKey is CRZWHCIRDBBPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN7O3S/c1-28(2,3)41-27(39)35-29(4)11-14-37(15-12-29)21-16-33-23-25(34-21)38(17-18-6-8-19(40-5)9-7-18)36-26(23)42-20-10-13-32-24(30)22(20)31/h6-10,13,16H,11-12,14-15,17H2,1-5H3,(H,35,39).

What are the key properties of tert-butyl N-[1-[3-[(2-chloro-3-fluoro-4-pyridinyl)sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate?

tert-butyl N-[1-[3-[(2-chloro-3-fluoro-4-pyridinyl)sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate has a molecular weight of 614.15 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[3-[(2-chloro-3-fluoro-4-pyridinyl)sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 142484932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).