(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1,1,1-trifluoro-3-methoxypropan-2-yl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

C33H34Cl2F3N7O4 — CID 139430138

IUPAC(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1,1,1-trifluoro-3-methoxypropan-2-yl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
SMILESCOCC(NCc1ncc(-c2cccc(-c3cccc(-c4cnc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)nc1OC)C(F)(F)F
InChIInChI=1S/C33H34Cl2F3N7O4/c1-47-17-27(33(36,37)38)42-16-26-32(49-3)45-24(15-41-26)22-9-5-7-20(30(22)35)19-6-4-8-21(29(19)34)23-14-40-25(31(44-23)48-2)13-39-12-18-10-11-28(46)43-18/h4-9,14-15,18,27,39,42H,10-13,16-17H2,1-3H3,(H,43,46)/t18-,27?/m0/s1
InChIKeyRCCXNZDUWNDUKK-HSYKDVHTSA-N
MW720.58 g/mol
LogP5.63
Rot. Bonds14

About (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1,1,1-trifluoro-3-methoxypropan-2-yl)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-[[(1,1,1-trifluoro-3-methoxypropan-2-yl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 139430138) has the molecular formula C33H34Cl2F3N7O4 and a molecular weight of 720.58 g/mol. Its IUPAC name is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1,1,1-trifluoro-3-methoxypropan-2-yl)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-[[(1,1,1-trifluoro-3-methoxypropan-2-yl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
PubChem CID139430138
Molecular FormulaC33H34Cl2F3N7O4
Molecular Weight720.58 g/mol
Exact Mass719.20
IUPAC Name(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1,1,1-trifluoro-3-methoxypropan-2-yl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
SMILESCOCC(NCc1ncc(-c2cccc(-c3cccc(-c4cnc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)nc1OC)C(F)(F)F
InChIInChI=1S/C33H34Cl2F3N7O4/c1-47-17-27(33(36,37)38)42-16-26-32(49-3)45-24(15-41-26)22-9-5-7-20(30(22)35)19-6-4-8-21(29(19)34)23-14-40-25(31(44-23)48-2)13-39-12-18-10-11-28(46)43-18/h4-9,14-15,18,27,39,42H,10-13,16-17H2,1-3H3,(H,43,46)/t18-,27?/m0/s1
InChIKeyRCCXNZDUWNDUKK-HSYKDVHTSA-N
XLogP5.63
TPSA132.41 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.58
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1,1,1-trifluoro-3-methoxypropan-2-yl)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-[[(1,1,1-trifluoro-3-methoxypropan-2-yl)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-[[(1,1,1-trifluoro-3-methoxypropan-2-yl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (CID 139430138) is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1,1,1-trifluoro-3-methoxypropan-2-yl)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-[[(1,1,1-trifluoro-3-methoxypropan-2-yl)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-[[(1,1,1-trifluoro-3-methoxypropan-2-yl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is COCC(NCc1ncc(-c2cccc(-c3cccc(-c4cnc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)nc1OC)C(F)(F)F.
What is the InChIKey of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1,1,1-trifluoro-3-methoxypropan-2-yl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is RCCXNZDUWNDUKK-HSYKDVHTSA-N. The full InChI is InChI=1S/C33H34Cl2F3N7O4/c1-47-17-27(33(36,37)38)42-16-26-32(49-3)45-24(15-41-26)22-9-5-7-20(30(22)35)19-6-4-8-21(29(19)34)23-14-40-25(31(44-23)48-2)13-39-12-18-10-11-28(46)43-18/h4-9,14-15,18,27,39,42H,10-13,16-17H2,1-3H3,(H,43,46)/t18-,27?/m0/s1.
What are the key properties of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1,1,1-trifluoro-3-methoxypropan-2-yl)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-[[(1,1,1-trifluoro-3-methoxypropan-2-yl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 720.58 g/mol, XLogP of 5.63, 14 rotatable bonds, 3 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-[[(1,1,1-trifluoro-3-methoxypropan-2-yl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 139430138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).