7-amino-10-[2-[4-[2-fluoro-4-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one

C27H28F2N8O3S — CID 172774659

About 7-amino-10-[2-[4-[2-fluoro-4-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one

7-amino-10-[2-[4-[2-fluoro-4-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one (PubChem CID 172774659) has the molecular formula C27H28F2N8O3S and a molecular weight of 582.64 g/mol. Its IUPAC name is 7-amino-10-[2-[4-[2-fluoro-4-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one.

Molecular Properties

• Compound Name: 7-amino-10-[2-[4-[2-fluoro-4-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one
• PubChem CID: 172774659
• Molecular Formula: C27H28F2N8O3S
• Molecular Weight: 582.64 g/mol
• Exact Mass: 582.20
• IUPAC Name: 7-amino-10-[2-[4-[2-fluoro-4-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one
• SMILES: Nc1nc2c(sc(=O)n2CCN2CCC(c3ccc(O[C@@H]4CNC[C@@H]4F)cc3F)CC2)c2nc(-c3ccco3)nn12
• InChI: InChI=1S/C27H28F2N8O3S/c28-18-12-16(40-21-14-31-13-19(21)29)3-4-17(18)15-5-7-35(8-6-15)9-10-36-24-22(41-27(36)38)25-32-23(20-2-1-11-39-20)34-37(25)26(30)33-24/h1-4,11-12,15,19,21,31H,5-10,13-14H2,(H2,30,33)/t19-,21+/m0/s1
• InChIKey: NKPJFXFOLGJFSW-PZJWPPBQSA-N
• XLogP: 3.05
• TPSA: 128.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.64
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 7-amino-10-[2-[4-[2-fluoro-4-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one?

The IUPAC name of 7-amino-10-[2-[4-[2-fluoro-4-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one (CID 172774659) is 7-amino-10-[2-[4-[2-fluoro-4-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one.

What is the SMILES notation for 7-amino-10-[2-[4-[2-fluoro-4-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one?

The canonical SMILES for 7-amino-10-[2-[4-[2-fluoro-4-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one is Nc1nc2c(sc(=O)n2CCN2CCC(c3ccc(O[C@@H]4CNC[C@@H]4F)cc3F)CC2)c2nc(-c3ccco3)nn12.

What is the InChIKey of 7-amino-10-[2-[4-[2-fluoro-4-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one?

The InChIKey is NKPJFXFOLGJFSW-PZJWPPBQSA-N. The full InChI is InChI=1S/C27H28F2N8O3S/c28-18-12-16(40-21-14-31-13-19(21)29)3-4-17(18)15-5-7-35(8-6-15)9-10-36-24-22(41-27(36)38)25-32-23(20-2-1-11-39-20)34-37(25)26(30)33-24/h1-4,11-12,15,19,21,31H,5-10,13-14H2,(H2,30,33)/t19-,21+/m0/s1.

What are the key properties of 7-amino-10-[2-[4-[2-fluoro-4-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one?

7-amino-10-[2-[4-[2-fluoro-4-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one has a molecular weight of 582.64 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-10-[2-[4-[2-fluoro-4-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one is sourced from PubChem (CID 172774659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).