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

C29H28ClF3N6O2 — CID 166653360

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

5-chloro-2-(difluoromethyl)-N-[4-[[6'-fluoro-1-(2-methylpyrimidin-5-yl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide (PubChem CID 166653360) has the molecular formula C29H28ClF3N6O2 and a molecular weight of 585.03 g/mol. Its IUPAC name is 5-chloro-2-(difluoromethyl)-N-[4-[[6'-fluoro-1-(2-methylpyrimidin-5-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-(2-methylpyrimidin-5-yl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide
• PubChem CID: 166653360
• Molecular Formula: C29H28ClF3N6O2
• Molecular Weight: 585.03 g/mol
• Exact Mass: 584.19
• IUPAC Name: 5-chloro-2-(difluoromethyl)-N-[4-[[6'-fluoro-1-(2-methylpyrimidin-5-yl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide
• SMILES: Cc1ncc(N2CC3(C2)C(=O)N(CC2CCC(NC(=O)c4cc(Cl)cnc4C(F)F)CC2)c2cc(F)ccc23)cn1
• InChI: InChI=1S/C29H28ClF3N6O2/c1-16-34-11-21(12-35-16)38-14-29(15-38)23-7-4-19(31)9-24(23)39(28(29)41)13-17-2-5-20(6-3-17)37-27(40)22-8-18(30)10-36-25(22)26(32)33/h4,7-12,17,20,26H,2-3,5-6,13-15H2,1H3,(H,37,40)
• InChIKey: REJOJHQWKPATSA-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 91.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.03
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(difluoromethyl)-N-[4-[[6'-fluoro-1-(2-methylpyrimidin-5-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-(2-methylpyrimidin-5-yl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide (CID 166653360) is 5-chloro-2-(difluoromethyl)-N-[4-[[6'-fluoro-1-(2-methylpyrimidin-5-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-(2-methylpyrimidin-5-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-(2-methylpyrimidin-5-yl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide is Cc1ncc(N2CC3(C2)C(=O)N(CC2CCC(NC(=O)c4cc(Cl)cnc4C(F)F)CC2)c2cc(F)ccc23)cn1.

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

The InChIKey is REJOJHQWKPATSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF3N6O2/c1-16-34-11-21(12-35-16)38-14-29(15-38)23-7-4-19(31)9-24(23)39(28(29)41)13-17-2-5-20(6-3-17)37-27(40)22-8-18(30)10-36-25(22)26(32)33/h4,7-12,17,20,26H,2-3,5-6,13-15H2,1H3,(H,37,40).

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

5-chloro-2-(difluoromethyl)-N-[4-[[6'-fluoro-1-(2-methylpyrimidin-5-yl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide has a molecular weight of 585.03 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-(difluoromethyl)-N-[4-[[6'-fluoro-1-(2-methylpyrimidin-5-yl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 166653360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).