tert-butyl N-[1-[[1-[5-chloro-2-(difluoromethoxy)phenyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-3-yl]methyl]azetidin-3-yl]carbamate

C28H27ClF2N8O3 — CID 170648077

About tert-butyl N-[1-[[1-[5-chloro-2-(difluoromethoxy)phenyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-3-yl]methyl]azetidin-3-yl]carbamate

tert-butyl N-[1-[[1-[5-chloro-2-(difluoromethoxy)phenyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-3-yl]methyl]azetidin-3-yl]carbamate (PubChem CID 170648077) has the molecular formula C28H27ClF2N8O3 and a molecular weight of 597.03 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-[5-chloro-2-(difluoromethoxy)phenyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-3-yl]methyl]azetidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-[5-chloro-2-(difluoromethoxy)phenyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-3-yl]methyl]azetidin-3-yl]carbamate
• PubChem CID: 170648077
• Molecular Formula: C28H27ClF2N8O3
• Molecular Weight: 597.03 g/mol
• Exact Mass: 596.19
• IUPAC Name: tert-butyl N-[1-[[1-[5-chloro-2-(difluoromethoxy)phenyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-3-yl]methyl]azetidin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CN(Cc2nn(-c3cc(Cl)ccc3OC(F)F)c3cc(-c4cnn5cccnc45)ncc23)C1
• InChI: InChI=1S/C28H27ClF2N8O3/c1-28(2,3)42-27(40)35-17-13-37(14-17)15-21-18-11-33-20(19-12-34-38-8-4-7-32-25(19)38)10-22(18)39(36-21)23-9-16(29)5-6-24(23)41-26(30)31/h4-12,17,26H,13-15H2,1-3H3,(H,35,40)
• InChIKey: ZWVBLDNZCOIDCH-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 111.70 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	597.03
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-[5-chloro-2-(difluoromethoxy)phenyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-3-yl]methyl]azetidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-[5-chloro-2-(difluoromethoxy)phenyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-3-yl]methyl]azetidin-3-yl]carbamate (CID 170648077) is tert-butyl N-[1-[[1-[5-chloro-2-(difluoromethoxy)phenyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-3-yl]methyl]azetidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-[5-chloro-2-(difluoromethoxy)phenyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-3-yl]methyl]azetidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-[5-chloro-2-(difluoromethoxy)phenyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-3-yl]methyl]azetidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CN(Cc2nn(-c3cc(Cl)ccc3OC(F)F)c3cc(-c4cnn5cccnc45)ncc23)C1.

What is the InChIKey of tert-butyl N-[1-[[1-[5-chloro-2-(difluoromethoxy)phenyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-3-yl]methyl]azetidin-3-yl]carbamate?

The InChIKey is ZWVBLDNZCOIDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF2N8O3/c1-28(2,3)42-27(40)35-17-13-37(14-17)15-21-18-11-33-20(19-12-34-38-8-4-7-32-25(19)38)10-22(18)39(36-21)23-9-16(29)5-6-24(23)41-26(30)31/h4-12,17,26H,13-15H2,1-3H3,(H,35,40).

What are the key properties of tert-butyl N-[1-[[1-[5-chloro-2-(difluoromethoxy)phenyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-3-yl]methyl]azetidin-3-yl]carbamate?

tert-butyl N-[1-[[1-[5-chloro-2-(difluoromethoxy)phenyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-3-yl]methyl]azetidin-3-yl]carbamate has a molecular weight of 597.03 g/mol, XLogP of 5.09, 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-[[1-[5-chloro-2-(difluoromethoxy)phenyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-3-yl]methyl]azetidin-3-yl]carbamate is sourced from PubChem (CID 170648077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).