(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

C34H36Cl2FN7O4 — CID 139429490

IUPAC(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC[C@H](O)[C@H](F)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C34H36Cl2FN7O4/c1-47-33-27(14-38-13-19-9-10-30(46)41-19)39-15-25(42-33)22-7-3-5-20(31(22)35)21-6-4-8-23(32(21)36)26-16-40-28(34(43-26)48-2)18-44-12-11-29(45)24(37)17-44/h3-8,15-16,19,24,29,38,45H,9-14,17-18H2,1-2H3,(H,41,46)/t19-,24+,29-/m0/s1
InChIKeyQUTIFQYUVLTGFB-OVGHYBAFSA-N
MW696.61 g/mol
LogP4.86
Rot. Bonds11

About (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 139429490) has the molecular formula C34H36Cl2FN7O4 and a molecular weight of 696.61 g/mol. Its IUPAC name is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]methyl]-6-methoxypyrazin-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-[5-[[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
PubChem CID139429490
Molecular FormulaC34H36Cl2FN7O4
Molecular Weight696.61 g/mol
Exact Mass695.22
IUPAC Name(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC[C@H](O)[C@H](F)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C34H36Cl2FN7O4/c1-47-33-27(14-38-13-19-9-10-30(46)41-19)39-15-25(42-33)22-7-3-5-20(31(22)35)21-6-4-8-23(32(21)36)26-16-40-28(34(43-26)48-2)18-44-12-11-29(45)24(37)17-44/h3-8,15-16,19,24,29,38,45H,9-14,17-18H2,1-2H3,(H,41,46)/t19-,24+,29-/m0/s1
InChIKeyQUTIFQYUVLTGFB-OVGHYBAFSA-N
XLogP4.86
TPSA134.62 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.61
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]methyl]-6-methoxypyrazin-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-[5-[[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]methyl]-6-methoxypyrazin-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-[5-[[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (CID 139429490) is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]methyl]-6-methoxypyrazin-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-[5-[[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]methyl]-6-methoxypyrazin-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-[5-[[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC[C@H](O)[C@H](F)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is QUTIFQYUVLTGFB-OVGHYBAFSA-N. The full InChI is InChI=1S/C34H36Cl2FN7O4/c1-47-33-27(14-38-13-19-9-10-30(46)41-19)39-15-25(42-33)22-7-3-5-20(31(22)35)21-6-4-8-23(32(21)36)26-16-40-28(34(43-26)48-2)18-44-12-11-29(45)24(37)17-44/h3-8,15-16,19,24,29,38,45H,9-14,17-18H2,1-2H3,(H,41,46)/t19-,24+,29-/m0/s1.
What are the key properties of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 696.61 g/mol, XLogP of 4.86, 11 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-[5-[[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 139429490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).