(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[3-(fluoromethyl)-3-hydroxycyclobutyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

C34H36Cl2FN7O4 — CID 139429911

IUPAC(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[3-(fluoromethyl)-3-hydroxycyclobutyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CNC5CC(O)(CF)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C34H36Cl2FN7O4/c1-47-32-27(14-38-13-19-9-10-29(45)42-19)40-15-25(43-32)23-7-3-5-21(30(23)35)22-6-4-8-24(31(22)36)26-16-41-28(33(44-26)48-2)17-39-20-11-34(46,12-20)18-37/h3-8,15-16,19-20,38-39,46H,9-14,17-18H2,1-2H3,(H,42,45)/t19-,20?,34?/m0/s1
InChIKeyQCQMJHXKDPQCOA-PSKKFSRQSA-N
MW696.61 g/mol
LogP4.91
Rot. Bonds13

About (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[3-(fluoromethyl)-3-hydroxycyclobutyl]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-[[[3-(fluoromethyl)-3-hydroxycyclobutyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 139429911) 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-[[[3-(fluoromethyl)-3-hydroxycyclobutyl]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-[[[3-(fluoromethyl)-3-hydroxycyclobutyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
PubChem CID139429911
Molecular FormulaC34H36Cl2FN7O4
Molecular Weight696.61 g/mol
Exact Mass695.22
IUPAC Name(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[3-(fluoromethyl)-3-hydroxycyclobutyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CNC5CC(O)(CF)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C34H36Cl2FN7O4/c1-47-32-27(14-38-13-19-9-10-29(45)42-19)40-15-25(43-32)23-7-3-5-21(30(23)35)22-6-4-8-24(31(22)36)26-16-41-28(33(44-26)48-2)17-39-20-11-34(46,12-20)18-37/h3-8,15-16,19-20,38-39,46H,9-14,17-18H2,1-2H3,(H,42,45)/t19-,20?,34?/m0/s1
InChIKeyQCQMJHXKDPQCOA-PSKKFSRQSA-N
XLogP4.91
TPSA143.41 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.61
LogP ≤ 54.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[3-(fluoromethyl)-3-hydroxycyclobutyl]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-[[[3-(fluoromethyl)-3-hydroxycyclobutyl]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-[[[3-(fluoromethyl)-3-hydroxycyclobutyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (CID 139429911) is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[3-(fluoromethyl)-3-hydroxycyclobutyl]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-[[[3-(fluoromethyl)-3-hydroxycyclobutyl]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-[[[3-(fluoromethyl)-3-hydroxycyclobutyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4cnc(CNC5CC(O)(CF)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-[[[3-(fluoromethyl)-3-hydroxycyclobutyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is QCQMJHXKDPQCOA-PSKKFSRQSA-N. The full InChI is InChI=1S/C34H36Cl2FN7O4/c1-47-32-27(14-38-13-19-9-10-29(45)42-19)40-15-25(43-32)23-7-3-5-21(30(23)35)22-6-4-8-24(31(22)36)26-16-41-28(33(44-26)48-2)17-39-20-11-34(46,12-20)18-37/h3-8,15-16,19-20,38-39,46H,9-14,17-18H2,1-2H3,(H,42,45)/t19-,20?,34?/m0/s1.
What are the key properties of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[3-(fluoromethyl)-3-hydroxycyclobutyl]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-[[[3-(fluoromethyl)-3-hydroxycyclobutyl]amino]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 4.91, 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-[5-[[[3-(fluoromethyl)-3-hydroxycyclobutyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 139429911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).