3-[(3,3-difluorocyclobutyl)amino]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-methylspiro[5H-pyrido[3,4-b]pyrazine-8,1'-cyclopropane]-7-one

C25H27F4N5O2 — CID 177311975

About 3-[(3,3-difluorocyclobutyl)amino]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-methylspiro[5H-pyrido[3,4-b]pyrazine-8,1'-cyclopropane]-7-one

3-[(3,3-difluorocyclobutyl)amino]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-methylspiro[5H-pyrido[3,4-b]pyrazine-8,1'-cyclopropane]-7-one (PubChem CID 177311975) has the molecular formula C25H27F4N5O2 and a molecular weight of 505.52 g/mol. Its IUPAC name is 3-[(3,3-difluorocyclobutyl)amino]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-methylspiro[5H-pyrido[3,4-b]pyrazine-8,1'-cyclopropane]-7-one.

Molecular Properties

• Compound Name: 3-[(3,3-difluorocyclobutyl)amino]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-methylspiro[5H-pyrido[3,4-b]pyrazine-8,1'-cyclopropane]-7-one
• PubChem CID: 177311975
• Molecular Formula: C25H27F4N5O2
• Molecular Weight: 505.52 g/mol
• Exact Mass: 505.21
• IUPAC Name: 3-[(3,3-difluorocyclobutyl)amino]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-methylspiro[5H-pyrido[3,4-b]pyrazine-8,1'-cyclopropane]-7-one
• SMILES: CN1Cc2nc(NC3CC(F)(F)C3)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2C2(CC2)C1=O
• InChI: InChI=1S/C25H27F4N5O2/c1-33-13-18-20(24(6-7-24)23(33)35)32-22(21(31-18)30-15-11-25(28,29)12-15)34-8-4-16(5-9-34)36-19-3-2-14(26)10-17(19)27/h2-3,10,15-16H,4-9,11-13H2,1H3,(H,30,31)
• InChIKey: ZNEHDJPAVNAZDJ-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.52
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-difluorocyclobutyl)amino]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-methylspiro[5H-pyrido[3,4-b]pyrazine-8,1'-cyclopropane]-7-one?

The IUPAC name of 3-[(3,3-difluorocyclobutyl)amino]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-methylspiro[5H-pyrido[3,4-b]pyrazine-8,1'-cyclopropane]-7-one (CID 177311975) is 3-[(3,3-difluorocyclobutyl)amino]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-methylspiro[5H-pyrido[3,4-b]pyrazine-8,1'-cyclopropane]-7-one.

What is the SMILES notation for 3-[(3,3-difluorocyclobutyl)amino]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-methylspiro[5H-pyrido[3,4-b]pyrazine-8,1'-cyclopropane]-7-one?

The canonical SMILES for 3-[(3,3-difluorocyclobutyl)amino]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-methylspiro[5H-pyrido[3,4-b]pyrazine-8,1'-cyclopropane]-7-one is CN1Cc2nc(NC3CC(F)(F)C3)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2C2(CC2)C1=O.

What is the InChIKey of 3-[(3,3-difluorocyclobutyl)amino]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-methylspiro[5H-pyrido[3,4-b]pyrazine-8,1'-cyclopropane]-7-one?

The InChIKey is ZNEHDJPAVNAZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N5O2/c1-33-13-18-20(24(6-7-24)23(33)35)32-22(21(31-18)30-15-11-25(28,29)12-15)34-8-4-16(5-9-34)36-19-3-2-14(26)10-17(19)27/h2-3,10,15-16H,4-9,11-13H2,1H3,(H,30,31).

What are the key properties of 3-[(3,3-difluorocyclobutyl)amino]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-methylspiro[5H-pyrido[3,4-b]pyrazine-8,1'-cyclopropane]-7-one?

3-[(3,3-difluorocyclobutyl)amino]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-methylspiro[5H-pyrido[3,4-b]pyrazine-8,1'-cyclopropane]-7-one has a molecular weight of 505.52 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3,3-difluorocyclobutyl)amino]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-methylspiro[5H-pyrido[3,4-b]pyrazine-8,1'-cyclopropane]-7-one is sourced from PubChem (CID 177311975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).