(3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide

C21H19ClF4N6OS2 — CID 59422288

About (3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide

(3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide (PubChem CID 59422288) has the molecular formula C21H19ClF4N6OS2 and a molecular weight of 547.00 g/mol. Its IUPAC name is (3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide
• PubChem CID: 59422288
• Molecular Formula: C21H19ClF4N6OS2
• Molecular Weight: 547.00 g/mol
• Exact Mass: 546.07
• IUPAC Name: (3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide
• SMILES: O=C(NCC(F)(F)F)[C@H]1CC2(CN1c1nc(-c3c[nH]c4ncc(Cl)cc34)ncc1F)SCCCS2
• InChI: InChI=1S/C21H19ClF4N6OS2/c22-11-4-12-13(7-28-16(12)27-6-11)17-29-8-14(23)18(31-17)32-10-20(34-2-1-3-35-20)5-15(32)19(33)30-9-21(24,25)26/h4,6-8,15H,1-3,5,9-10H2,(H,27,28)(H,30,33)/t15-/m1/s1
• InChIKey: VOEUAAPOCZETKE-OAHLLOKOSA-N
• XLogP: 4.64
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.00
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide?

The IUPAC name of (3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide (CID 59422288) is (3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide.

What is the SMILES notation for (3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide?

The canonical SMILES for (3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide is O=C(NCC(F)(F)F)[C@H]1CC2(CN1c1nc(-c3c[nH]c4ncc(Cl)cc34)ncc1F)SCCCS2.

What is the InChIKey of (3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide?

The InChIKey is VOEUAAPOCZETKE-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H19ClF4N6OS2/c22-11-4-12-13(7-28-16(12)27-6-11)17-29-8-14(23)18(31-17)32-10-20(34-2-1-3-35-20)5-15(32)19(33)30-9-21(24,25)26/h4,6-8,15H,1-3,5,9-10H2,(H,27,28)(H,30,33)/t15-/m1/s1.

What are the key properties of (3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide?

(3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide has a molecular weight of 547.00 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 59422288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).