(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

C32H32Cl2F3N7O4 — CID 139429432

IUPAC(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)cnc1CNCC(O)C(F)(F)F
InChIInChI=1S/C32H32Cl2F3N7O4/c1-47-30-24(12-38-11-17-9-10-27(46)42-17)40-14-22(43-30)20-7-3-5-18(28(20)33)19-6-4-8-21(29(19)34)23-15-41-25(31(44-23)48-2)13-39-16-26(45)32(35,36)37/h3-8,14-15,17,26,38-39,45H,9-13,16H2,1-2H3,(H,42,46)/t17-,26?/m0/s1
InChIKeyZGGFVKYEYAQDBP-WFFHQLTOSA-N
MW706.55 g/mol
LogP4.97
Rot. Bonds13

About (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 139429432) has the molecular formula C32H32Cl2F3N7O4 and a molecular weight of 706.55 g/mol. Its IUPAC name is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
PubChem CID139429432
Molecular FormulaC32H32Cl2F3N7O4
Molecular Weight706.55 g/mol
Exact Mass705.18
IUPAC Name(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)cnc1CNCC(O)C(F)(F)F
InChIInChI=1S/C32H32Cl2F3N7O4/c1-47-30-24(12-38-11-17-9-10-27(46)42-17)40-14-22(43-30)20-7-3-5-18(28(20)33)19-6-4-8-21(29(19)34)23-15-41-25(31(44-23)48-2)13-39-16-26(45)32(35,36)37/h3-8,14-15,17,26,38-39,45H,9-13,16H2,1-2H3,(H,42,46)/t17-,26?/m0/s1
InChIKeyZGGFVKYEYAQDBP-WFFHQLTOSA-N
XLogP4.97
TPSA143.41 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.55
LogP ≤ 54.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (CID 139429432) is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4cnc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)cnc1CNCC(O)C(F)(F)F.
What is the InChIKey of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is ZGGFVKYEYAQDBP-WFFHQLTOSA-N. The full InChI is InChI=1S/C32H32Cl2F3N7O4/c1-47-30-24(12-38-11-17-9-10-27(46)42-17)40-14-22(43-30)20-7-3-5-18(28(20)33)19-6-4-8-21(29(19)34)23-15-41-25(31(44-23)48-2)13-39-16-26(45)32(35,36)37/h3-8,14-15,17,26,38-39,45H,9-13,16H2,1-2H3,(H,42,46)/t17-,26?/m0/s1.
What are the key properties of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 706.55 g/mol, XLogP of 4.97, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 139429432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).