tert-butyl N-[(3S)-1-[2-[3-(5-chloro-2-methoxyphenyl)-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]pyrrolidin-3-yl]carbamate

C28H31ClN8O5 — CID 70497552

About tert-butyl N-[(3S)-1-[2-[3-(5-chloro-2-methoxyphenyl)-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[2-[3-(5-chloro-2-methoxyphenyl)-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]pyrrolidin-3-yl]carbamate (PubChem CID 70497552) has the molecular formula C28H31ClN8O5 and a molecular weight of 595.06 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[2-[3-(5-chloro-2-methoxyphenyl)-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-1-[2-[3-(5-chloro-2-methoxyphenyl)-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]pyrrolidin-3-yl]carbamate
• PubChem CID: 70497552
• Molecular Formula: C28H31ClN8O5
• Molecular Weight: 595.06 g/mol
• Exact Mass: 594.21
• IUPAC Name: tert-butyl N-[(3S)-1-[2-[3-(5-chloro-2-methoxyphenyl)-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]pyrrolidin-3-yl]carbamate
• SMILES: COc1ccc(Cl)cc1-c1nn(CC(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)cc1NC(=O)c1cnn2cccnc12
• InChI: InChI=1S/C28H31ClN8O5/c1-28(2,3)42-27(40)32-18-8-11-35(14-18)23(38)16-36-15-21(24(34-36)19-12-17(29)6-7-22(19)41-4)33-26(39)20-13-31-37-10-5-9-30-25(20)37/h5-7,9-10,12-13,15,18H,8,11,14,16H2,1-4H3,(H,32,40)(H,33,39)/t18-/m0/s1
• InChIKey: OITOLRNJLPPIES-SFHVURJKSA-N
• XLogP: 3.63
• TPSA: 144.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.06
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[2-[3-(5-chloro-2-methoxyphenyl)-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S)-1-[2-[3-(5-chloro-2-methoxyphenyl)-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]pyrrolidin-3-yl]carbamate (CID 70497552) is tert-butyl N-[(3S)-1-[2-[3-(5-chloro-2-methoxyphenyl)-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-1-[2-[3-(5-chloro-2-methoxyphenyl)-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-1-[2-[3-(5-chloro-2-methoxyphenyl)-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]pyrrolidin-3-yl]carbamate is COc1ccc(Cl)cc1-c1nn(CC(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)cc1NC(=O)c1cnn2cccnc12.

What is the InChIKey of tert-butyl N-[(3S)-1-[2-[3-(5-chloro-2-methoxyphenyl)-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]pyrrolidin-3-yl]carbamate?

The InChIKey is OITOLRNJLPPIES-SFHVURJKSA-N. The full InChI is InChI=1S/C28H31ClN8O5/c1-28(2,3)42-27(40)32-18-8-11-35(14-18)23(38)16-36-15-21(24(34-36)19-12-17(29)6-7-22(19)41-4)33-26(39)20-13-31-37-10-5-9-30-25(20)37/h5-7,9-10,12-13,15,18H,8,11,14,16H2,1-4H3,(H,32,40)(H,33,39)/t18-/m0/s1.

What are the key properties of tert-butyl N-[(3S)-1-[2-[3-(5-chloro-2-methoxyphenyl)-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]pyrrolidin-3-yl]carbamate?

tert-butyl N-[(3S)-1-[2-[3-(5-chloro-2-methoxyphenyl)-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]pyrrolidin-3-yl]carbamate has a molecular weight of 595.06 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-1-[2-[3-(5-chloro-2-methoxyphenyl)-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 70497552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).