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

C32H34Cl2FN7O4 — CID 139430140

IUPAC(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(1-fluoro-3-hydroxypropan-2-yl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CNC(CO)CF)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C32H34Cl2FN7O4/c1-45-31-26(13-36-12-18-9-10-28(44)40-18)38-14-24(41-31)22-7-3-5-20(29(22)33)21-6-4-8-23(30(21)34)25-15-39-27(32(42-25)46-2)16-37-19(11-35)17-43/h3-8,14-15,18-19,36-37,43H,9-13,16-17H2,1-2H3,(H,40,44)/t18-,19?/m0/s1
InChIKeyHEHLHEUFHRLFBN-OYKVQYDMSA-N
MW670.57 g/mol
LogP4.38
Rot. Bonds14

About (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(1-fluoro-3-hydroxypropan-2-yl)amino]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-[[(1-fluoro-3-hydroxypropan-2-yl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 139430140) has the molecular formula C32H34Cl2FN7O4 and a molecular weight of 670.57 g/mol. Its IUPAC name is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(1-fluoro-3-hydroxypropan-2-yl)amino]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-[[(1-fluoro-3-hydroxypropan-2-yl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
PubChem CID139430140
Molecular FormulaC32H34Cl2FN7O4
Molecular Weight670.57 g/mol
Exact Mass669.20
IUPAC Name(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(1-fluoro-3-hydroxypropan-2-yl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CNC(CO)CF)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C32H34Cl2FN7O4/c1-45-31-26(13-36-12-18-9-10-28(44)40-18)38-14-24(41-31)22-7-3-5-20(29(22)33)21-6-4-8-23(30(21)34)25-15-39-27(32(42-25)46-2)16-37-19(11-35)17-43/h3-8,14-15,18-19,36-37,43H,9-13,16-17H2,1-2H3,(H,40,44)/t18-,19?/m0/s1
InChIKeyHEHLHEUFHRLFBN-OYKVQYDMSA-N
XLogP4.38
TPSA143.41 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.57
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(1-fluoro-3-hydroxypropan-2-yl)amino]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-[[(1-fluoro-3-hydroxypropan-2-yl)amino]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-[[(1-fluoro-3-hydroxypropan-2-yl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (CID 139430140) is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(1-fluoro-3-hydroxypropan-2-yl)amino]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-[[(1-fluoro-3-hydroxypropan-2-yl)amino]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-[[(1-fluoro-3-hydroxypropan-2-yl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4cnc(CNC(CO)CF)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-[[(1-fluoro-3-hydroxypropan-2-yl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is HEHLHEUFHRLFBN-OYKVQYDMSA-N. The full InChI is InChI=1S/C32H34Cl2FN7O4/c1-45-31-26(13-36-12-18-9-10-28(44)40-18)38-14-24(41-31)22-7-3-5-20(29(22)33)21-6-4-8-23(30(21)34)25-15-39-27(32(42-25)46-2)16-37-19(11-35)17-43/h3-8,14-15,18-19,36-37,43H,9-13,16-17H2,1-2H3,(H,40,44)/t18-,19?/m0/s1.
What are the key properties of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(1-fluoro-3-hydroxypropan-2-yl)amino]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-[[(1-fluoro-3-hydroxypropan-2-yl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 670.57 g/mol, XLogP of 4.38, 14 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-[5-[[(1-fluoro-3-hydroxypropan-2-yl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 139430140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).