tert-butyl N-[(1S)-2-[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)-2-hydroxypropoxy]-1-(3-fluoro-4-methoxyphenyl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C30H40ClFN4O7 — CID 121416355

About tert-butyl N-[(1S)-2-[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)-2-hydroxypropoxy]-1-(3-fluoro-4-methoxyphenyl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[(1S)-2-[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)-2-hydroxypropoxy]-1-(3-fluoro-4-methoxyphenyl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 121416355) has the molecular formula C30H40ClFN4O7 and a molecular weight of 623.12 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)-2-hydroxypropoxy]-1-(3-fluoro-4-methoxyphenyl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-2-[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)-2-hydroxypropoxy]-1-(3-fluoro-4-methoxyphenyl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 121416355
• Molecular Formula: C30H40ClFN4O7
• Molecular Weight: 623.12 g/mol
• Exact Mass: 622.26
• IUPAC Name: tert-butyl N-[(1S)-2-[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)-2-hydroxypropoxy]-1-(3-fluoro-4-methoxyphenyl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CCn1ncc2cc(Cl)nc(CC(O)COC[C@H](c3ccc(OC)c(F)c3)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c21
• InChI: InChI=1S/C30H40ClFN4O7/c1-9-35-26-19(15-33-35)13-25(31)34-22(26)14-20(37)16-41-17-23(18-10-11-24(40-8)21(32)12-18)36(27(38)42-29(2,3)4)28(39)43-30(5,6)7/h10-13,15,20,23,37H,9,14,16-17H2,1-8H3/t20?,23-/m1/s1
• InChIKey: CIIZDGODFODZRF-GWQXNCQPSA-N
• XLogP: 6.09
• TPSA: 125.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.12
LogP ≤ 5	6.09
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-[(1S)-2-[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)-2-hydroxypropoxy]-1-(3-fluoro-4-methoxyphenyl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-2-[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)-2-hydroxypropoxy]-1-(3-fluoro-4-methoxyphenyl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 121416355) is tert-butyl N-[(1S)-2-[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)-2-hydroxypropoxy]-1-(3-fluoro-4-methoxyphenyl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-2-[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)-2-hydroxypropoxy]-1-(3-fluoro-4-methoxyphenyl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-2-[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)-2-hydroxypropoxy]-1-(3-fluoro-4-methoxyphenyl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CCn1ncc2cc(Cl)nc(CC(O)COC[C@H](c3ccc(OC)c(F)c3)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c21.

What is the InChIKey of tert-butyl N-[(1S)-2-[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)-2-hydroxypropoxy]-1-(3-fluoro-4-methoxyphenyl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is CIIZDGODFODZRF-GWQXNCQPSA-N. The full InChI is InChI=1S/C30H40ClFN4O7/c1-9-35-26-19(15-33-35)13-25(31)34-22(26)14-20(37)16-41-17-23(18-10-11-24(40-8)21(32)12-18)36(27(38)42-29(2,3)4)28(39)43-30(5,6)7/h10-13,15,20,23,37H,9,14,16-17H2,1-8H3/t20?,23-/m1/s1.

What are the key properties of tert-butyl N-[(1S)-2-[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)-2-hydroxypropoxy]-1-(3-fluoro-4-methoxyphenyl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[(1S)-2-[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)-2-hydroxypropoxy]-1-(3-fluoro-4-methoxyphenyl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 623.12 g/mol, XLogP of 6.09, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-2-[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)-2-hydroxypropoxy]-1-(3-fluoro-4-methoxyphenyl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 121416355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).