tert-butyl (1R,4R)-5-[3-chloro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C34H31ClN8O2 — CID 59177955

About tert-butyl (1R,4R)-5-[3-chloro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,4R)-5-[3-chloro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 59177955) has the molecular formula C34H31ClN8O2 and a molecular weight of 619.13 g/mol. Its IUPAC name is tert-butyl (1R,4R)-5-[3-chloro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,4R)-5-[3-chloro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 59177955
• Molecular Formula: C34H31ClN8O2
• Molecular Weight: 619.13 g/mol
• Exact Mass: 618.23
• IUPAC Name: tert-butyl (1R,4R)-5-[3-chloro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1CN2c1ccc(-c2ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn23)c(Cl)c1
• InChI: InChI=1S/C34H31ClN8O2/c1-34(2,3)45-33(44)42-19-22-15-23(42)18-41(22)21-7-8-25(27(35)16-21)29-11-14-37-32-30(24-5-4-6-28-26(24)17-38-39-28)31(40-43(29)32)20-9-12-36-13-10-20/h4-14,16-17,22-23H,15,18-19H2,1-3H3,(H,38,39)/t22-,23-/m1/s1
• InChIKey: GNOXFKBCVYSJJP-DHIUTWEWSA-N
• XLogP: 6.85
• TPSA: 104.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.13
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R)-5-[3-chloro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1R,4R)-5-[3-chloro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 59177955) is tert-butyl (1R,4R)-5-[3-chloro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1R,4R)-5-[3-chloro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,4R)-5-[3-chloro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1CN2c1ccc(-c2ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn23)c(Cl)c1.

What is the InChIKey of tert-butyl (1R,4R)-5-[3-chloro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is GNOXFKBCVYSJJP-DHIUTWEWSA-N. The full InChI is InChI=1S/C34H31ClN8O2/c1-34(2,3)45-33(44)42-19-22-15-23(42)18-41(22)21-7-8-25(27(35)16-21)29-11-14-37-32-30(24-5-4-6-28-26(24)17-38-39-28)31(40-43(29)32)20-9-12-36-13-10-20/h4-14,16-17,22-23H,15,18-19H2,1-3H3,(H,38,39)/t22-,23-/m1/s1.

What are the key properties of tert-butyl (1R,4R)-5-[3-chloro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1R,4R)-5-[3-chloro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 619.13 g/mol, XLogP of 6.85, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,4R)-5-[3-chloro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 59177955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).