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

C33H34Cl2FN7O4 — CID 139430233

IUPAC(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN5C[C@H](O)[C@@H](F)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C33H34Cl2FN7O4/c1-46-32-26(12-37-11-18-9-10-29(45)40-18)38-13-24(41-32)21-7-3-5-19(30(21)34)20-6-4-8-22(31(20)35)25-14-39-27(33(42-25)47-2)16-43-15-23(36)28(44)17-43/h3-8,13-14,18,23,28,37,44H,9-12,15-17H2,1-2H3,(H,40,45)/t18-,23-,28-/m0/s1
InChIKeyNKANJXZIGLYYJW-HPYKGQJFSA-N
MW682.58 g/mol
LogP4.47
Rot. Bonds11

About (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-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-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 139430233) has the molecular formula C33H34Cl2FN7O4 and a molecular weight of 682.58 g/mol. Its IUPAC name is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-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-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
PubChem CID139430233
Molecular FormulaC33H34Cl2FN7O4
Molecular Weight682.58 g/mol
Exact Mass681.20
IUPAC Name(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN5C[C@H](O)[C@@H](F)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C33H34Cl2FN7O4/c1-46-32-26(12-37-11-18-9-10-29(45)40-18)38-13-24(41-32)21-7-3-5-19(30(21)34)20-6-4-8-22(31(20)35)25-14-39-27(33(42-25)47-2)16-43-15-23(36)28(44)17-43/h3-8,13-14,18,23,28,37,44H,9-12,15-17H2,1-2H3,(H,40,45)/t18-,23-,28-/m0/s1
InChIKeyNKANJXZIGLYYJW-HPYKGQJFSA-N
XLogP4.47
TPSA134.62 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.58
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-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-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-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-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (CID 139430233) is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-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-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-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-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4cnc(CN5C[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-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is NKANJXZIGLYYJW-HPYKGQJFSA-N. The full InChI is InChI=1S/C33H34Cl2FN7O4/c1-46-32-26(12-37-11-18-9-10-29(45)40-18)38-13-24(41-32)21-7-3-5-19(30(21)34)20-6-4-8-22(31(20)35)25-14-39-27(33(42-25)47-2)16-43-15-23(36)28(44)17-43/h3-8,13-14,18,23,28,37,44H,9-12,15-17H2,1-2H3,(H,40,45)/t18-,23-,28-/m0/s1.
What are the key properties of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-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-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 682.58 g/mol, XLogP of 4.47, 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-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 139430233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).