5-chloro-2-(difluoromethyl)-N-[4-[[6'-fluoro-1-[3-(2-hydroxyethoxy)pyrazin-2-yl]-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide

C30H30ClF3N6O4 — CID 166653250

About 5-chloro-2-(difluoromethyl)-N-[4-[[6'-fluoro-1-[3-(2-hydroxyethoxy)pyrazin-2-yl]-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide

5-chloro-2-(difluoromethyl)-N-[4-[[6'-fluoro-1-[3-(2-hydroxyethoxy)pyrazin-2-yl]-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide (PubChem CID 166653250) has the molecular formula C30H30ClF3N6O4 and a molecular weight of 631.06 g/mol. Its IUPAC name is 5-chloro-2-(difluoromethyl)-N-[4-[[6'-fluoro-1-[3-(2-hydroxyethoxy)pyrazin-2-yl]-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-2-(difluoromethyl)-N-[4-[[6'-fluoro-1-[3-(2-hydroxyethoxy)pyrazin-2-yl]-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide
• PubChem CID: 166653250
• Molecular Formula: C30H30ClF3N6O4
• Molecular Weight: 631.06 g/mol
• Exact Mass: 630.20
• IUPAC Name: 5-chloro-2-(difluoromethyl)-N-[4-[[6'-fluoro-1-[3-(2-hydroxyethoxy)pyrazin-2-yl]-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide
• SMILES: O=C(NC1CCC(CN2C(=O)C3(CN(c4nccnc4OCCO)C3)c3ccc(F)cc32)CC1)c1cc(Cl)cnc1C(F)F
• InChI: InChI=1S/C30H30ClF3N6O4/c31-18-11-21(24(25(33)34)37-13-18)27(42)38-20-4-1-17(2-5-20)14-40-23-12-19(32)3-6-22(23)30(29(40)43)15-39(16-30)26-28(44-10-9-41)36-8-7-35-26/h3,6-8,11-13,17,20,25,41H,1-2,4-5,9-10,14-16H2,(H,38,42)
• InChIKey: CXFGANAEPGDBDC-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 120.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.06
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(difluoromethyl)-N-[4-[[6'-fluoro-1-[3-(2-hydroxyethoxy)pyrazin-2-yl]-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide?

The IUPAC name of 5-chloro-2-(difluoromethyl)-N-[4-[[6'-fluoro-1-[3-(2-hydroxyethoxy)pyrazin-2-yl]-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide (CID 166653250) is 5-chloro-2-(difluoromethyl)-N-[4-[[6'-fluoro-1-[3-(2-hydroxyethoxy)pyrazin-2-yl]-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide.

What is the SMILES notation for 5-chloro-2-(difluoromethyl)-N-[4-[[6'-fluoro-1-[3-(2-hydroxyethoxy)pyrazin-2-yl]-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide?

The canonical SMILES for 5-chloro-2-(difluoromethyl)-N-[4-[[6'-fluoro-1-[3-(2-hydroxyethoxy)pyrazin-2-yl]-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide is O=C(NC1CCC(CN2C(=O)C3(CN(c4nccnc4OCCO)C3)c3ccc(F)cc32)CC1)c1cc(Cl)cnc1C(F)F.

What is the InChIKey of 5-chloro-2-(difluoromethyl)-N-[4-[[6'-fluoro-1-[3-(2-hydroxyethoxy)pyrazin-2-yl]-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide?

The InChIKey is CXFGANAEPGDBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF3N6O4/c31-18-11-21(24(25(33)34)37-13-18)27(42)38-20-4-1-17(2-5-20)14-40-23-12-19(32)3-6-22(23)30(29(40)43)15-39(16-30)26-28(44-10-9-41)36-8-7-35-26/h3,6-8,11-13,17,20,25,41H,1-2,4-5,9-10,14-16H2,(H,38,42).

What are the key properties of 5-chloro-2-(difluoromethyl)-N-[4-[[6'-fluoro-1-[3-(2-hydroxyethoxy)pyrazin-2-yl]-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide?

5-chloro-2-(difluoromethyl)-N-[4-[[6'-fluoro-1-[3-(2-hydroxyethoxy)pyrazin-2-yl]-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide has a molecular weight of 631.06 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-(difluoromethyl)-N-[4-[[6'-fluoro-1-[3-(2-hydroxyethoxy)pyrazin-2-yl]-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 166653250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).