(8R)-7-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide

C20H17ClF4N6OS2 — CID 59422389

About (8R)-7-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide

(8R)-7-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 59422389) has the molecular formula C20H17ClF4N6OS2 and a molecular weight of 532.98 g/mol. Its IUPAC name is (8R)-7-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

• Compound Name: (8R)-7-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
• PubChem CID: 59422389
• Molecular Formula: C20H17ClF4N6OS2
• Molecular Weight: 532.98 g/mol
• Exact Mass: 532.05
• IUPAC Name: (8R)-7-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
• SMILES: O=C(NCC(F)(F)F)[C@H]1CC2(CN1c1nc(-c3c[nH]c4ncc(Cl)cc34)ncc1F)SCCS2
• InChI: InChI=1S/C20H17ClF4N6OS2/c21-10-3-11-12(6-27-15(11)26-5-10)16-28-7-13(22)17(30-16)31-9-19(33-1-2-34-19)4-14(31)18(32)29-8-20(23,24)25/h3,5-7,14H,1-2,4,8-9H2,(H,26,27)(H,29,32)/t14-/m1/s1
• InChIKey: YAHZMINYSVFNRV-CQSZACIVSA-N
• XLogP: 4.25
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.98
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (8R)-7-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?

The IUPAC name of (8R)-7-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide (CID 59422389) is (8R)-7-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide.

What is the SMILES notation for (8R)-7-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?

The canonical SMILES for (8R)-7-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide is O=C(NCC(F)(F)F)[C@H]1CC2(CN1c1nc(-c3c[nH]c4ncc(Cl)cc34)ncc1F)SCCS2.

What is the InChIKey of (8R)-7-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?

The InChIKey is YAHZMINYSVFNRV-CQSZACIVSA-N. The full InChI is InChI=1S/C20H17ClF4N6OS2/c21-10-3-11-12(6-27-15(11)26-5-10)16-28-7-13(22)17(30-16)31-9-19(33-1-2-34-19)4-14(31)18(32)29-8-20(23,24)25/h3,5-7,14H,1-2,4,8-9H2,(H,26,27)(H,29,32)/t14-/m1/s1.

What are the key properties of (8R)-7-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?

(8R)-7-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 532.98 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8R)-7-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 59422389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).