7-amino-10-[2-[4-[2,4-difluoro-5-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-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;hydrochloride

C26H27ClF3N9O3S — CID 139465528

About 7-amino-10-[2-[4-[2,4-difluoro-5-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-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;hydrochloride

7-amino-10-[2-[4-[2,4-difluoro-5-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-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;hydrochloride (PubChem CID 139465528) has the molecular formula C26H27ClF3N9O3S and a molecular weight of 638.08 g/mol. Its IUPAC name is 7-amino-10-[2-[4-[2,4-difluoro-5-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-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;hydrochloride.

Molecular Properties

• Compound Name: 7-amino-10-[2-[4-[2,4-difluoro-5-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-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;hydrochloride
• PubChem CID: 139465528
• Molecular Formula: C26H27ClF3N9O3S
• Molecular Weight: 638.08 g/mol
• Exact Mass: 637.16
• IUPAC Name: 7-amino-10-[2-[4-[2,4-difluoro-5-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-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;hydrochloride
• SMILES: Cl.Nc1nc2c(sc(=O)n2CCN2CCN(c3cc(O[C@@H]4CNC[C@@H]4F)c(F)cc3F)CC2)c2nc(-c3ccco3)nn12
• InChI: InChI=1S/C26H26F3N9O3S.ClH/c27-14-10-15(28)19(41-20-13-31-12-16(20)29)11-17(14)36-6-3-35(4-7-36)5-8-37-23-21(42-26(37)39)24-32-22(18-2-1-9-40-18)34-38(24)25(30)33-23;/h1-2,9-11,16,20,31H,3-8,12-13H2,(H2,30,33);1H/t16-,20+;/m0./s1
• InChIKey: PJNVVRRSQBWDKL-VASSOYJASA-N
• XLogP: 2.55
• TPSA: 131.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.08
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 7-amino-10-[2-[4-[2,4-difluoro-5-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-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;hydrochloride?

The IUPAC name of 7-amino-10-[2-[4-[2,4-difluoro-5-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-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;hydrochloride (CID 139465528) is 7-amino-10-[2-[4-[2,4-difluoro-5-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-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;hydrochloride.

What is the SMILES notation for 7-amino-10-[2-[4-[2,4-difluoro-5-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-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;hydrochloride?

The canonical SMILES for 7-amino-10-[2-[4-[2,4-difluoro-5-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-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;hydrochloride is Cl.Nc1nc2c(sc(=O)n2CCN2CCN(c3cc(O[C@@H]4CNC[C@@H]4F)c(F)cc3F)CC2)c2nc(-c3ccco3)nn12.

What is the InChIKey of 7-amino-10-[2-[4-[2,4-difluoro-5-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-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;hydrochloride?

The InChIKey is PJNVVRRSQBWDKL-VASSOYJASA-N. The full InChI is InChI=1S/C26H26F3N9O3S.ClH/c27-14-10-15(28)19(41-20-13-31-12-16(20)29)11-17(14)36-6-3-35(4-7-36)5-8-37-23-21(42-26(37)39)24-32-22(18-2-1-9-40-18)34-38(24)25(30)33-23;/h1-2,9-11,16,20,31H,3-8,12-13H2,(H2,30,33);1H/t16-,20+;/m0./s1.

What are the key properties of 7-amino-10-[2-[4-[2,4-difluoro-5-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-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;hydrochloride?

7-amino-10-[2-[4-[2,4-difluoro-5-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-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;hydrochloride has a molecular weight of 638.08 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-10-[2-[4-[2,4-difluoro-5-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-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;hydrochloride is sourced from PubChem (CID 139465528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).