5-[6-[[4-(methanesulfinamido)piperidin-1-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide

C27H27F3N6O3S — CID 147359804

About 5-[6-[[4-(methanesulfinamido)piperidin-1-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide

5-[6-[[4-(methanesulfinamido)piperidin-1-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide (PubChem CID 147359804) has the molecular formula C27H27F3N6O3S and a molecular weight of 572.61 g/mol. Its IUPAC name is 5-[6-[[4-(methanesulfinamido)piperidin-1-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide.

Molecular Properties

• Compound Name: 5-[6-[[4-(methanesulfinamido)piperidin-1-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
• PubChem CID: 147359804
• Molecular Formula: C27H27F3N6O3S
• Molecular Weight: 572.61 g/mol
• Exact Mass: 572.18
• IUPAC Name: 5-[6-[[4-(methanesulfinamido)piperidin-1-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
• SMILES: CS(=O)NC1CCN(Cc2cc(Oc3ccc4c(ccn4C(=O)Nc4cccc(C(F)(F)F)c4)c3)ncn2)CC1
• InChI: InChI=1S/C27H27F3N6O3S/c1-40(38)34-20-8-10-35(11-9-20)16-22-15-25(32-17-31-22)39-23-5-6-24-18(13-23)7-12-36(24)26(37)33-21-4-2-3-19(14-21)27(28,29)30/h2-7,12-15,17,20,34H,8-11,16H2,1H3,(H,33,37)
• InChIKey: DHALDGZAKSEXHB-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.61
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[6-[[4-(methanesulfinamido)piperidin-1-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?

The IUPAC name of 5-[6-[[4-(methanesulfinamido)piperidin-1-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide (CID 147359804) is 5-[6-[[4-(methanesulfinamido)piperidin-1-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide.

What is the SMILES notation for 5-[6-[[4-(methanesulfinamido)piperidin-1-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?

The canonical SMILES for 5-[6-[[4-(methanesulfinamido)piperidin-1-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide is CS(=O)NC1CCN(Cc2cc(Oc3ccc4c(ccn4C(=O)Nc4cccc(C(F)(F)F)c4)c3)ncn2)CC1.

What is the InChIKey of 5-[6-[[4-(methanesulfinamido)piperidin-1-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?

The InChIKey is DHALDGZAKSEXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O3S/c1-40(38)34-20-8-10-35(11-9-20)16-22-15-25(32-17-31-22)39-23-5-6-24-18(13-23)7-12-36(24)26(37)33-21-4-2-3-19(14-21)27(28,29)30/h2-7,12-15,17,20,34H,8-11,16H2,1H3,(H,33,37).

What are the key properties of 5-[6-[[4-(methanesulfinamido)piperidin-1-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?

5-[6-[[4-(methanesulfinamido)piperidin-1-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide has a molecular weight of 572.61 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[[4-(methanesulfinamido)piperidin-1-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide is sourced from PubChem (CID 147359804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).